ID: ALA3928935

Max Phase: Preclinical

Molecular Formula: C20H19N3O5S

Molecular Weight: 413.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2cc(O)ccc2n3C)c(OC)n1

Standard InChI:  InChI=1S/C20H19N3O5S/c1-23-17-7-4-12(24)10-14(17)15-11-13(5-8-18(15)23)29(25,26)22-16-6-9-19(27-2)21-20(16)28-3/h4-11,22,24H,1-3H3

Standard InChI Key:  UIBOLFBURIUMEU-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: 413.46

Molecular Weight (Monoisotopic): 413.1045

AlogP: 3.25

#Rotatable Bonds: 5

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.75

CX Basic pKa: 0.70

CX LogP: 3.15

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.15

References

1. Sun L, Wu Y, Liu Y, Chen X, Hu L..  (2017)  Novel carbazole sulfonamide derivatives of antitumor agent: Synthesis, antiproliferative activity and aqueous solubility.,  27  (2): [PMID:27919655] [10.1016/j.bmcl.2016.11.068]

2. Wang G, Sun S, Guo H..  (2022)  Current status of carbazole hybrids as anticancer agents.,  229  [PMID:34838335] [10.1016/j.ejmech.2021.113999]

Source

Source(1):

• Scientific Literature