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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 lightbox
CAS RN: 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

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250709 10mg Out of stock Inquiry
Batchno.20250911 5mg Out of stock Inquiry
  • Product code: starshine_CAS186392-65-4
  • Purity/Analytical Methods: >99.0%
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186392-65-4 / 5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide

Standard CAS: 186392-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186392-65-4
Multi CAS
No
Molecular Formula
C23H24ClN3O5
Molecular Weight
457.900000
Exact Mass
457.140449
SMILES
C1[C@H]([C@H](CN1C(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O
InChI
InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1
InChIKey
GVDRRZOORHCTAN-MJUUVYJYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
119.31
TPSA
125.89

LogP / Solubility

WLOGP
1.09
MLOGP
0.99
XLogP3
1.7
Consensus LogP
1.26
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74

Drug-likeness / Medicinal Chemistry

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

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