ID: ALA3589312

Max Phase: Preclinical

Molecular Formula: C23H15BrN4O4S2

Molecular Weight: 555.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)cc1

Standard InChI:  InChI=1S/C23H15BrN4O4S2/c24-16-9-21-20(31-12-32-21)8-15(16)19-10-17(22-2-1-7-33-22)26-27(19)23-25-18(11-34-23)13-3-5-14(6-4-13)28(29)30/h1-9,11,19H,10,12H2

Standard InChI Key:  LVSOEFZXQRFMPI-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: 555.44

Molecular Weight (Monoisotopic): 553.9718

AlogP: 6.63

#Rotatable Bonds: 5

Polar Surface Area: 90.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.82

CX LogP: 7.04

CX LogD: 7.04

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -1.61

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