![CAS 204066-82-0 (S)-A-METHYL-A-[[[(4-NITROPHENYL)AMINO]CARBONYL]AMINO]-N-[[1-(2-PYRIDINYL)CYCLOHEXYL]METHYL]-1H-INDOLE-3-PROPANAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/204066-82-0.gif)
CAS RN: 204066-82-0
(S)-A-METHYL-A-[[[(4-NITROPHENYL)AMINO]CARBONYL]AMINO]-N-[[1-(2-PYRIDINYL)CYCLOHEXYL]METHYL]-1H-INDOLE-3-PROPANAMIDE
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS204066-82-0
- Purity/Analytical Methods: >99.0%
204066-82-0 / (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
Basic Information
CAS
204066-82-0
Multi CAS
No
Molecular Formula
C31H34N6O4
Molecular Weight
554.600000
Exact Mass
554.264154
SMILES
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
InChIKey
AFDXUTWMFMAQJO-PMERELPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
4
Molar refractivity
157.67
TPSA
142.05
LogP / Solubility
WLOGP
5.61
MLOGP
4.98
XLogP3
5.2
Consensus LogP
5.26
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9
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)
-2.12
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
5.5
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