ID: ALA4588197

Max Phase: Preclinical

Molecular Formula: C18H17BrN4O2S2

Molecular Weight: 465.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=N/NC(N)=S)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12

Standard InChI:  InChI=1S/C18H17BrN4O2S2/c1-2-16(21-22-18(20)26)15-11-23(17-9-8-12(19)10-14(15)17)27(24,25)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H3,20,22,26)/b21-16-

Standard InChI Key:  MIYUEDSMMJXPBJ-PGMHBOJBSA-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: 465.40

Molecular Weight (Monoisotopic): 463.9976

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 89.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa: 0.80

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.55

References

1. Song M, Wang S, Wang Z, Fu Z, Zhou S, Cheng H, Liang Z, Deng X..  (2019)  Synthesis, antimicrobial and cytotoxic activities, and molecular docking studies of N-arylsulfonylindoles containing an aminoguanidine, a semicarbazide, and a thiosemicarbazide moiety.,  166  [PMID:30685534] [10.1016/j.ejmech.2019.01.038]

Source

Source(1):

• Scientific Literature