CAS RN: 1800070-77-2
Borussertib
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- Product code: starshine_CAS1800070-77-2
- Purity/Analytical Methods: >99.0%
1800070-77-2 / N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]prop-2-enamide
Basic Information
CAS
1800070-77-2
Multi CAS
No
Molecular Formula
C36H32N6O3
Molecular Weight
596.700000
Exact Mass
596.253589
SMILES
C=CC(=O)NC1=CC2=C(C=C1)NC(=O)N2C3CCN(CC3)CC4=CC=C(C=C4)C5=C(C=C6C(=N5)C=CNC6=O)C7=CC=CC=C7
InChI
InChI=1S/C36H32N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h2-14,17,20-21,27H,1,15-16,18-19,22H2,(H,37,44)(H,38,43)(H,40,45)
InChIKey
HXBRBOYWXDLHDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
31
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
178.17
TPSA
115.88
LogP / Solubility
WLOGP
5.86
MLOGP
5.21
XLogP3
4.3
Consensus LogP
5.12
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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