ID: ALA4169044

Max Phase: Preclinical

Molecular Formula: C16H14N4O3S

Molecular Weight: 342.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1

Standard InChI:  InChI=1S/C16H14N4O3S/c1-11-2-4-12(5-3-11)16(21)15-10-20(19-18-15)13-6-8-14(9-7-13)24(17,22)23/h2-10H,1H3,(H2,17,22,23)

Standard InChI Key:  UBSAHHSNQXOAAL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.38

Molecular Weight (Monoisotopic): 342.0787

AlogP: 1.45

#Rotatable Bonds: 4

Polar Surface Area: 107.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.54

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.98

References

1. Kumar R, Vats L, Bua S, Supuran CT, Sharma PK..  (2018)  Design and synthesis of novel benzenesulfonamide containing 1,2,3-triazoles as potent human carbonic anhydrase isoforms I, II, IV and IX inhibitors.,  155  [PMID:29909339] [10.1016/j.ejmech.2018.06.021]

Source

Source(1):

• Scientific Literature