CAS RN: 1311367-27-7
BIX-02565
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1311367-27-7
- Purity/Analytical Methods: >99.0%
1311367-27-7 / (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
Basic Information
CAS
1311367-27-7
Multi CAS
No
Molecular Formula
C26H30N6O2
Molecular Weight
458.600000
Exact Mass
458.243024
SMILES
C[C@@H]1CCNC(=O)C2=CC3=C(N12)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5N4CCCN(C)C
InChI
InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1
InChIKey
ZHMXXVNQAFCXKK-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
134.46
TPSA
84.19
LogP / Solubility
WLOGP
3.89
MLOGP
3.45
XLogP3
3.1
Consensus LogP
3.48
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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