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CAS 2095719-92-7 ASTX-029 molecular structure lightbox
CAS RN: 2095719-92-7

ASTX-029

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  • Product code: starshine_CAS2095719-92-7
  • Purity/Analytical Methods: >99.0%
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2095719-92-7 / (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

Standard CAS: 2095719-92-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095719-92-7
Multi CAS
No
Molecular Formula
C29H31ClFN5O5
Molecular Weight
584.000000
Exact Mass
583.199775
SMILES
C[C@H](C(=O)N[C@H](CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5
InChI
InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1
InChIKey
BVRGQPJKSKKGIH-PUAOIOHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
150.2
TPSA
125.91

LogP / Solubility

WLOGP
3.73
MLOGP
3.33
XLogP3
2.9
Consensus LogP
3.32
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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