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CAS 1550371-22-6 BMS-P5 molecular structure lightbox
CAS RN: 1550371-22-6

BMS-P5

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  • Product code: starshine_CAS1550371-22-6
  • Purity/Analytical Methods: >99.0%
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1550371-22-6 / [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

Standard CAS: 1550371-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1550371-22-6
Multi CAS
No
Molecular Formula
C27H32N6O2
Molecular Weight
472.600000
Exact Mass
472.258674
SMILES
C[C@H]1CC[C@H](CN1C(=O)C2=CC3=C(C(=C2)OC)N(C(=N3)C4=CC5=C(N4CC6CC6)N=CC=C5)C)N
InChI
InChI=1S/C27H32N6O2/c1-16-6-9-20(28)15-32(16)27(34)19-11-21-24(23(13-19)35-3)31(2)26(30-21)22-12-18-5-4-10-29-25(18)33(22)14-17-7-8-17/h4-5,10-13,16-17,20H,6-9,14-15,28H2,1-3H3/t16-,20+/m0/s1
InChIKey
PXJXCBYHGJEEJH-OXJNMPFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
136.42
TPSA
91.2

LogP / Solubility

WLOGP
3.96
MLOGP
3.52
XLogP3
2.6
Consensus LogP
3.36
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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