CAS RN: 1472795-20-2
KRCA-0008
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8 package records4 with current stock2 grade groups
- Product code: starshine_CAS1472795-20-2
- Purity/Analytical Methods: >99.0%
1472795-20-2 / 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
Basic Information
CAS
1472795-20-2
Multi CAS
No
Molecular Formula
C30H37ClN8O4
Molecular Weight
609.100000
Exact Mass
608.262629
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3Cl)NC4=C(C=C(C=C4)N5CCN(CC5)C(=O)C)OC)OC
InChI
InChI=1S/C30H37ClN8O4/c1-20(40)36-9-13-38(14-10-36)22-5-7-25(27(17-22)42-3)33-29-24(31)19-32-30(35-29)34-26-8-6-23(18-28(26)43-4)39-15-11-37(12-16-39)21(2)41/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)
InChIKey
TXDIRJCYNAWBOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
2
Molar refractivity
168.53
TPSA
115.4
LogP / Solubility
WLOGP
3.97
MLOGP
3.54
XLogP3
3.3
Consensus LogP
3.6
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.88
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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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