ALLITINIB

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C24H18ClFN4O2
Molecular Weight	448.877
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ALLITINIB

Structure Search

SMILES

FC1=CC(COC2=CC=C(NC3=C4C=C(NC(=O)C=C)C=CC4=NC=N3)C=C2Cl)=CC=C1

InChI

InChIKey=MVZGYPSXNDCANY-UHFFFAOYSA-N

InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)

HIDE SMILES / InChI

Molecular Formula	C24H18ClFN4O2
Molecular Weight	448.877
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:55:03 UTC 2023` Edited by `admin` on `Sat Dec 16 15:55:03 UTC 2023`
Record UNII	CX0M5RO7CY
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ALLITINIB

Common Name

English

AST1306

Common Name

English

N-(4-((3-CHLORO-4-((3-FLUOROBENZYL)OXY)PHENYL)AMINO)QUINAZOLIN-6-YL)ACRYLAMIDE

Systematic Name

English

ALS 1306

Common Name

English

AST 1306

Common Name

English

2-PROPENAMIDE, N-(4-((3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)AMINO)-6-QUINAZOLINYL)-

Systematic Name

English

N-(4-((3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)AMINO)-6-QUINAZOLINYL)-2-PROPENAMIDE

Systematic Name

English

Code System Code Type Description

FDA UNII

CX0M5RO7CY

Created by admin on Sat Dec 16 15:55:04 UTC 2023 , Edited by admin on Sat Dec 16 15:55:04 UTC 2023

PRIMARY

PUBCHEM

24739943

Created by admin on Sat Dec 16 15:55:04 UTC 2023 , Edited by admin on Sat Dec 16 15:55:04 UTC 2023

PRIMARY

EPA CompTox

DTXSID30647124

Created by admin on Sat Dec 16 15:55:04 UTC 2023 , Edited by admin on Sat Dec 16 15:55:04 UTC 2023

PRIMARY

NCI_THESAURUS

C179280

Created by admin on Sat Dec 16 15:55:04 UTC 2023 , Edited by admin on Sat Dec 16 15:55:04 UTC 2023

PRIMARY

CAS

897383-62-9

Created by admin on Sat Dec 16 15:55:04 UTC 2023 , Edited by admin on Sat Dec 16 15:55:04 UTC 2023

PRIMARY

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EPIDERMAL GROWTH FACTOR RECEPTOR

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Comments:

irreversible selective inhibitor

Interaction Type:

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Qualification:

IC50

Amount:


					805SU96HKF

CYTOCHROME P450 3A5

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Comments:

irreversible selective inhibitor

Interaction Type:

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Qualification:

IC50

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					CX0M5RO7CY

ALLITINIB

EXCRETED UNCHANGED

Qualification:

FECAL

Amount:


					VK4SQL11C0

CYTOCHROME P450 1A2

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

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Related Record Type Details


					GGA6DL772Q

N-(4-((3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)AMINO)-6-QUINAZOLINYL)-2,3-DIHYDROXYPROPANAMIDE

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA; URINE


					WA7FF8L9QZ

N-(4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)PROPANAMIDE

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA


					AWA4RT5H6W

N-(4-((3-CHLORO-4-HYDROXYPHENYL)AMINO)-6-QUINAZOLINYL)-2,3-DIHYDROXYPROPANAMIDE

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA; URINE


					95X5AX3CUW

L-CYSTEINE, N-ACETYL-S-(3-((4-((3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)AMINO)-6-QUINAZOLINYL)AMINO)-3-OXOPROPYL)-

METABOLITE -> PARENT

Qualification:

URINE


					WJE8EC89KS

(2S,3S,4S,5R,6S)-6-(6-AMINO-4-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)ANILINO)QUINAZOLIN-2-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

METABOLITE -> PARENT

Qualification:

PLASMA


					U8UE6EDA4L

(2R)-2-ACETAMIDO-3-(3-((4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)AMINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID

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Qualification:

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					QFD8MR2QB6

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METABOLITE -> PARENT


					UF6KTP3JSV

(2R)-2-AMINO-3-(3-((4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)AMINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID

METABOLITE -> PARENT

Qualification:

FECAL; URINE


					ML53E2JU8G

N-(4-(3-CHLORO-4-HYDROXY-ANILINO)-2-HYDROXY-QUINAZOLIN-6-YL)PROP-2-ENAMIDE

METABOLITE -> PARENT

Qualification:

FECAL; URINE


					KBG9ZHB4Q5

2-PROPENAMIDE, N-(4-((3-CHLORO-4-HYDROXYPHENYL)AMINO)-6-QUINAZOLINYL)-

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA; URINE


					H8AZ5GCM5M

(2-CHLORO-4-((2-HYDROXY-6-(PROP-2-ENOYLAMINO)QUINAZOLIN-4-YL)AMINO)PHENYL) HYDROGEN SULFATE

METABOLITE -> PARENT

Qualification:

URINE


					R3011VJB4P

N-(4-(3-CHLORO-4-HYDROXY-ANILINO)QUINAZOLIN-6-YL)-3-HYDROXY-PROPANAMIDE

METABOLITE -> PARENT

Qualification:

FECAL


					9XRF7KN4QK

4,6-QUINAZOLINEDIAMINE, N4-(3-CHLORO-4-((3-FLUOROPHENYL)METHOXY)PHENYL)-

METABOLITE -> PARENT

Qualification:

FECAL; PLASMA; URINE

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Tmax	PHARMACOKINETIC				AT DAY 1 IN CANCER PATIENTS THREE TIMES A DAY ORAL ADMINISTRATION

Biological Half-life	PHARMACOKINETIC				IN CANCER PATIENTS AT DAY 24 THREE TIMES A DAY FOR 21 DAYS ORAL ADMINISTRATION

Biological Half-life	PHARMACOKINETIC				THREE TIMES A DAY IN CANCER PATIENTS AT DAY 1 ORAL ADMINISTRATION

Tmax	PHARMACOKINETIC				IN CANCER PATIENTS AT DAY 24 THREE TIMES A DAY FOR 21 DAYS ORAL ADMINISTRATION