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CAS 1346607-05-3 GSK621 molecular structure lightbox
CAS RN: 1346607-05-3

GSK621

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  • Product code: starshine_CAS1346607-05-3
  • Purity/Analytical Methods: >99.0%
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1346607-05-3 / 6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

Standard CAS: 1346607-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346607-05-3
Multi CAS
No
Molecular Formula
C26H20ClN3O5
Molecular Weight
489.900000
Exact Mass
489.109148
SMILES
COC1=CC=CC(=C1)N2C(=O)C3=C(C=C(N3C4=CC=C(C=C4)C5=C(C(=CC=C5)OC)O)Cl)NC2=O
InChI
InChI=1S/C26H20ClN3O5/c1-34-18-6-3-5-17(13-18)30-25(32)23-20(28-26(30)33)14-22(27)29(23)16-11-9-15(10-12-16)19-7-4-8-21(35-2)24(19)31/h3-14,31H,1-2H3,(H,28,33)
InChIKey
KURYSXLJGKKDHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
27
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
134.71
TPSA
98.48

LogP / Solubility

WLOGP
4.51
MLOGP
4.01
XLogP3
5.1
Consensus LogP
4.54
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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