CAS RN: 957135-43-2
SM-164
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- Product code: starshine_CAS957135-43-2
- Purity/Analytical Methods: >99.0%
957135-43-2 / (3S,6S,10aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
Basic Information
CAS
957135-43-2
Multi CAS
Yes
Molecular Formula
C62H84N14O6
Molecular Weight
1121.400000
Exact Mass
1120.669826
InChI
InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
InChIKey
LGYDZXNSSLRFJS-IOQQVAQYSA-N
Computed Properties
Structural Parameters
Heavy atom count
82
Aromatic heavy atom count
28
Fraction Csp3
0.55
Rotatable bonds
24
H-bond acceptors
14
H-bond donors
6
Molar refractivity
310.37
TPSA
242.5
LogP / Solubility
WLOGP
5.38
MLOGP
4.84
XLogP3
5.8
Consensus LogP
5.34
Log S (ESOL)
-8.85
Class (ESOL)
Insoluble
Log S (Ali)
-12.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.29
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)
-5.74
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
10
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