ID: ALA4800229

Max Phase: Preclinical

Molecular Formula: C23H23N3O7S

Molecular Weight: 485.52

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C23H23N3O7S/c27-17-8-6-16(7-9-17)26-22(30)14-25-34(32,33)21-4-2-1-3-18(21)23(31)24-12-11-15-5-10-19(28)20(29)13-15/h1-10,13,25,27-29H,11-12,14H2,(H,24,31)(H,26,30)

Standard InChI Key:  UFGZPCVLDNZWSV-UHFFFAOYSA-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: 485.52

Molecular Weight (Monoisotopic): 485.1257

AlogP: 1.69

#Rotatable Bonds: 9

Polar Surface Area: 165.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -1.01

References

1. Bazan HA,Bhattacharjee S,Burgos C,Recio J,Abet V,Pahng AR,Jun B,Heap J,Ledet AJ,Gordon WC,Edwards S,Paul D,Alvarez-Builla J,Bazan NG.  (2020)  A novel pipeline of 2-(benzenesulfonamide)-N-(4-hydroxyphenyl) acetamide analgesics that lack hepatotoxicity and retain antipyresis.,  202  [PMID:32629335] [10.1016/j.ejmech.2020.112600]

Source

Source(1):

• Scientific Literature