CAS RN: 186392-40-5
CP 91149
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- Product code: starshine_CAS186392-40-5
- Purity/Analytical Methods: >99.0%
186392-40-5 / 5-chloro-N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
Basic Information
CAS
186392-40-5
Multi CAS
No
Molecular Formula
C21H22ClN3O3
Molecular Weight
399.900000
Exact Mass
399.134969
SMILES
CN(C)C(=O)[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O
InChI
InChI=1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKey
HINJNZFCMLSBCI-PKOBYXMFSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
109.41
TPSA
85.43
LogP / Solubility
WLOGP
2.61
MLOGP
2.32
XLogP3
3.2
Consensus LogP
2.71
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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![CAS 186392-65-4 N-{(1S,2R)-1-benzyl-3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-hydroxy-3-oxopropyl}-5-chloro-1H-indole-2-carboxaMide|ingliforib molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/186392-65-4.gif)
