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CAS 1169846-35-8 (2S,4R)-4-((7-chloro-4-Methoxyisoquinolin-1-yl)oxy)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbaMoyl)-2-vinylcyclopropyl)pyrrolidine-2-carboxaMide hydrochloride molecular structure lightbox
CAS RN: 1169846-35-8

(2S,4R)-4-((7-chloro-4-Methoxyisoquinolin-1-yl)oxy)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbaMoyl)-2-vinylcyclopropyl)pyrrolidine-2-carboxaMide hydrochloride

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Batchno.20260601 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1169846-35-8
  • Purity/Analytical Methods: >99.0%
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1169846-35-8 / (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-((7-chloro-4-Methoxyisoquinolin-1-yl)oxy)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbaMoyl)-2-vinylcyclopropyl)pyrrolidine-2-carboxaMide hydrochloride | C24H28Cl2N4O6S | SCHEMBL9978719

Standard CAS: 1169846-35-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1169846-35-8
Multi CAS
Yes
Molecular Formula
C24H28Cl2N4O6S
Molecular Weight
571.500000
Exact Mass
570.110661
SMILES
COC1=CN=C(C2=C1C=CC(=C2)Cl)O[C@@H]3C[C@H](NC3)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5.Cl
InChI
InChI=1S/C24H27ClN4O6S.ClH/c1-3-13-10-24(13,23(31)29-36(32,33)16-5-6-16)28-21(30)19-9-15(11-26-19)35-22-18-8-14(25)4-7-17(18)20(34-2)12-27-22;/h3-4,7-8,12-13,15-16,19,26H,1,5-6,9-11H2,2H3,(H,28,30)(H,29,31);1H/t13-,15-,19+,24-;/m1./s1
InChIKey
VUMOMFLEGAETRI-GNCGVESTSA-N
Synonyms
(2S,4R)-4-((7-chloro-4-Methoxyisoquinolin-1-yl)oxy)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbaMoyl)-2-vinylcyclopropyl)pyrrolidine-2-carboxaMide hydrochloride C24H28Cl2N4O6S SCHEMBL9978719 DB-234870

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
140.64
TPSA
135.72

LogP / Solubility

WLOGP
2.1
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
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
No
Log Kp (skin permeation)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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