ID: ALA3589318

Max Phase: Preclinical

Molecular Formula: C23H14BrClFN3O2S2

Molecular Weight: 562.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1cc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)ccc1Cl

Standard InChI:  InChI=1S/C23H14BrClFN3O2S2/c24-14-8-21-20(30-11-31-21)7-13(14)19-9-17(22-2-1-5-32-22)28-29(19)23-27-18(10-33-23)12-3-4-15(25)16(26)6-12/h1-8,10,19H,9,11H2

Standard InChI Key:  WIUSUJUWPWNSTK-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: 562.87

Molecular Weight (Monoisotopic): 560.9383

AlogP: 7.51

#Rotatable Bonds: 4

Polar Surface Area: 46.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.59

CX LogP: 7.84

CX LogD: 7.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.81

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