CAS RN: 1256152-35-8
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- Product code: starshine_CAS1256152-35-8
- Purity/Analytical Methods: >99.0%
1256152-35-8 / N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
Basic Information
CAS
1256152-35-8
Multi CAS
No
Molecular Formula
C32H39Cl2N7O4
Molecular Weight
656.600000
Exact Mass
655.244058
SMILES
CCN(CC)CCCCNC1=NC=C2CN(C(=O)N(C2=N1)CC3=CC(=CC=C3)NC(=O)C=C)C4=C(C(=CC(=C4Cl)OC)OC)Cl
InChI
InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38)
InChIKey
DNVFTXQYIYFQBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
2
Molar refractivity
180.14
TPSA
112.16
LogP / Solubility
WLOGP
6.61
MLOGP
5.87
XLogP3
5.3
Consensus LogP
5.93
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.21
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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