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Details

Stereochemistry ACHIRAL
Molecular Formula C31H33N5O2S
Molecular Weight 539.691
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of AMCASERTIB

SMILES

CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=CC=C(C=C23)C4=CSC(=N4)C5=CC=CC=C5)=C1C

InChI

InChIKey=QDWKGEFGLQMDAM-ULJHMMPZSA-N
InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-

HIDE SMILES / InChI

Description

Amcasertib is an orally administered investigational agent designed to inhibit cancer stemness pathways, including Nanog, by targeting stemness kinases. Amcasertib is undergoing multiple Phase I and Phase II studies as monotherapy and combination therapy for treating a range of tumor types.

Originator

Boston Biomedical
1

Approval Year

Unknown
149,124

Targets

Primary TargetPharmacologyConditionPotency
Homeobox protein NANOG
1
Inhibitor
8,504

Conditions

ConditionModalityTargetsHighest PhaseProduct
Gastrointestinal stromal tumor
20
 Primary
Phase II
1,147
Unknown
Hepatocellular carcinoma
83
 Primary
Phase II
1,147
Unknown
Ovarian cancer
160
 Primary
Phase II
1,147
Unknown
Cancer
609
 Primary
Phase II
1,147
Unknown

Cmax

ValueDoseCo-administeredAnalytePopulation
5.7 ng/mL
0.4 mg single, oral
 PEMAFIBRATE plasma
Homo sapiens

AUC

ValueDoseCo-administeredAnalytePopulation
20 ng × h/mL
0.4 mg single, oral
 PEMAFIBRATE plasma
Homo sapiens

Patents

20100285006
1

Sample Use Guides

In Vivo Use Guide
Gastrointestinal Stromal Tumors: BBI503 will be administered orally, daily, in continuous 28-day cycles at a dose of 300 mg once daily.
Route of Administration: Oral
In Vitro Use Guide
Unknown
ACTIVE MOIETY
Structure of AMCASERTIB
NIH
NCATS
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