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CAS 1133432-49-1 GDC0834 molecular structure lightbox
CAS RN: 1133432-49-1

GDC0834

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  • Product code: starshine_CAS1133432-49-1
  • Purity/Analytical Methods: >99.0%
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1133432-49-1 / N-[3-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

GDC-0834 | GDC0834 | FM7JG3L4SR

Standard CAS: 1133432-49-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1133432-49-1
Multi CAS
Yes
Molecular Formula
C33H36N6O3S
Molecular Weight
596.700000
Exact Mass
596.256960
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)[C@@H]6C(=O)N(CCN6C)C)C
InChI
InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
InChIKey
CDOOFZZILLRUQH-GDLZYMKVSA-N
Synonyms
GDC-0834 GDC0834 FM7JG3L4SR Benzo(b)thiophene-2-carboxamide, N-(3-(6-((4-((2R)-1,4-dimethyl-3-oxo-2-piperazinyl)phenyl)amino)-4,5-dihydro-4-methyl-5-oxo-2-pyrazinyl)-2-methylphenyl)-4,5,6,7-tetrahydro- GDC 0834

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
23
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
171.3
TPSA
99.57

LogP / Solubility

WLOGP
5.14
MLOGP
4.57
XLogP3
4.3
Consensus LogP
4.67
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6

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