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CAS 1396257-94-5 GDC 0068 (Hydrochloride) molecular structure lightbox
CAS RN: 1396257-94-5

GDC 0068 (Hydrochloride)

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Batchno.20260209 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1396257-94-5
  • Purity/Analytical Methods: >99.0%
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1396257-94-5 / (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

Standard CAS: 1396257-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396257-94-5
Multi CAS
No
Molecular Formula
C24H34Cl3N5O2
Molecular Weight
530.900000
Exact Mass
529.177808
SMILES
C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O.Cl.Cl
InChI
InChI=1S/C24H32ClN5O2.2ClH/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23;;/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3;2*1H/t16-,19-,20-;;/m1../s1
InChIKey
SRKVNRNRVFDUTG-VISIQVHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
140.64
TPSA
81.59

LogP / Solubility

WLOGP
3.94
MLOGP
3.51
XLogP3
3.94
Consensus LogP
3.8
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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