CAS RN: 570406-98-3
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- Product code: starshine_CAS570406-98-3
- Purity/Analytical Methods: >99.0%
570406-98-3 / 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
Basic Information
CAS
570406-98-3
Multi CAS
Yes
Molecular Formula
C29H34CL2N6O3S2
Molecular Weight
649.700000
Exact Mass
648.151087
InChI
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
InChIKey
OFZJKCQENFPZBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
170.87
TPSA
101.9
LogP / Solubility
WLOGP
6.58
MLOGP
5.85
XLogP3
4
Consensus LogP
5.48
Log S (ESOL)
-7.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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