N-(cyclopropylsulfonyl)-1-((R)-1-((R)-1-(3,5-dichlorophenyl)ethyl)pyrrolidin-3-yl)-6-fluoro-3-methyl-1H-indazole-5-carboxamide

ID: ALA4471012

Chembl Id: CHEMBL4471012

PubChem CID: 129177689

Max Phase: Preclinical

Molecular Formula: C24H25Cl2FN4O3S

Molecular Weight: 539.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12

Standard InChI:  InChI=1S/C24H25Cl2FN4O3S/c1-13-20-10-21(24(32)29-35(33,34)19-3-4-19)22(27)11-23(20)31(28-13)18-5-6-30(12-18)14(2)15-7-16(25)9-17(26)8-15/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32)/t14-,18-/m1/s1

Standard InChI Key:  KQQXPTRMUYKUIC-RDTXWAMCSA-N

Alternative Forms

1. Parent:

   

   ALA4471012

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 539.46

Molecular Weight (Monoisotopic): 538.1008

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 84.30

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.92

CX Basic pKa: 7.33

CX LogP: 2.80

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.63

References

1. Mulcahy JV, Pajouhesh H, Beckley JT, Delwig A, Du Bois J, Hunter JC..  (2019)  Challenges and Opportunities for Therapeutics Targeting the Voltage-Gated Sodium Channel Isoform Na_V1.7.,  62  (19): [PMID:31012583] [10.1021/acs.jmedchem.8b01906]

2. Kitano Y, Shinozuka T..  (2022)  Inhibition of Na_V1.7: the possibility of ideal analgesics.,  13  (8.0): [PMID:36092147] [10.1039/d2md00081d]

Source

Source(1):

• Scientific Literature