ID: ALA4876482

Max Phase: Preclinical

Molecular Formula: C21H17N5O4S2

Molecular Weight: 467.53

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(O)cc3)cc2-c2cccs2)cc1

Standard InChI:  InChI=1S/C21H17N5O4S2/c22-32(29,30)17-9-5-15(6-10-17)26-19(20-2-1-11-31-20)12-18(25-26)21(28)24-23-13-14-3-7-16(27)8-4-14/h1-13,27H,(H,24,28)(H2,22,29,30)/b23-13-

Standard InChI Key:  ZAMBBTLODSRFIK-QRVIBDJDSA-N

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

Properties

Molecular Weight: 467.53

Molecular Weight (Monoisotopic): 467.0722

AlogP: 2.72

#Rotatable Bonds: 6

Polar Surface Area: 139.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.81

CX Basic pKa: 1.83

CX LogP: 3.08

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -2.03

References

1. Yamali C, Sakagami H, Uesawa Y, Kurosaki K, Satoh K, Masuda Y, Yokose S, Ece A, Bua S, Angeli A, Supuran CT, Gul HI..  (2021)  Comprehensive study on potent and selective carbonic anhydrase inhibitors: Synthesis, bioactivities and molecular modelling studies of 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl) benzenesulfonamides.,  217  [PMID:33744685] [10.1016/j.ejmech.2021.113351]

Source

Source(1):

• Scientific Literature