ID: ALA3589314

Max Phase: Preclinical

Molecular Formula: C24H15BrN4O2S2

Molecular Weight: 535.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)c1

Standard InChI:  InChI=1S/C24H15BrN4O2S2/c25-17-9-22-21(30-13-31-22)8-16(17)20-10-18(23-5-2-6-32-23)28-29(20)24-27-19(12-33-24)15-4-1-3-14(7-15)11-26/h1-9,12,20H,10,13H2

Standard InChI Key:  ULKTZHYPCPPSEY-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: 535.45

Molecular Weight (Monoisotopic): 533.9820

AlogP: 6.59

#Rotatable Bonds: 4

Polar Surface Area: 70.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.86

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.69

References

1. Shahavar Sulthana S, Arul Antony S, Balachandran C, Syed Shafi S..  (2015)  Thiophene and benzodioxole appended thiazolyl-pyrazoline compounds: Microwave assisted synthesis, antimicrobial and molecular docking studies.,  25  (14): [PMID:26028159] [10.1016/j.bmcl.2015.05.033]

Source

Source(1):

• Scientific Literature