(4-((2-chloro-N-(4-phenylthiazol-2-yl)nicotinamido)methyl)phenyl)sulfamic acid

ID: ALA5275616

Chembl Id: CHEMBL5275616

Max Phase: Preclinical

Molecular Formula: C22H17ClN4O4S2

Molecular Weight: 500.99

Names and Identifiers

Canonical SMILES:  O=C(c1cccnc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C22H17ClN4O4S2/c23-20-18(7-4-12-24-20)21(28)27(13-15-8-10-17(11-9-15)26-33(29,30)31)22-25-19(14-32-22)16-5-2-1-3-6-16/h1-12,14,26H,13H2,(H,29,30,31)

Standard InChI Key:  CJJTVPXKJCZYFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275616

   ---

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: 500.99

Molecular Weight (Monoisotopic): 500.0380

AlogP: 4.92

#Rotatable Bonds: 7

Polar Surface Area: 112.49

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.79

CX Basic pKa: ┄

CX LogP: 1.84

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.86

References

1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S..  (2020)  Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors.,  28  (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777]

Source

Source(1):

• Scientific Literature