(R)-5-chloro-2-fluoro-4-((4-((pyrrolidin-2-ylmethyl)amino)butyl)amino)-N-(thiazol-2-yl)benzenesulfonamide

ID: ALA5289676

Chembl Id: CHEMBL5289676

Max Phase: Preclinical

Molecular Formula: C18H25ClFN5O2S2

Molecular Weight: 462.02

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCNC[C@H]2CCCN2)cc1F

Standard InChI:  InChI=1S/C18H25ClFN5O2S2/c19-14-10-17(29(26,27)25-18-24-8-9-28-18)15(20)11-16(14)23-6-2-1-5-21-12-13-4-3-7-22-13/h8-11,13,21-23H,1-7,12H2,(H,24,25)/t13-/m1/s1

Standard InChI Key:  ANLDPIQLMLMNRA-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5289676

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.02

Molecular Weight (Monoisotopic): 461.1122

AlogP: 3.27

#Rotatable Bonds: 11

Polar Surface Area: 95.15

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.50

CX Basic pKa: 10.63

CX LogP: 1.24

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.67

References

1. 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