ID: ALA2377024

Max Phase: Preclinical

Molecular Formula: C20H17BrN4O3S2

Molecular Weight: 505.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CCC1=C2N=C2SC(S(N)(=O)=O)=NN2C1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C20H17BrN4O3S2/c1-28-14-7-9-15-12(10-14)4-8-16-17(15)23-19-25(24-20(29-19)30(22,26)27)18(16)11-2-5-13(21)6-3-11/h2-3,5-7,9-10,18H,4,8H2,1H3,(H2,22,26,27)

Standard InChI Key:  SRRDIDDMAXVXKR-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: 505.42

Molecular Weight (Monoisotopic): 503.9925

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 97.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.73

References

1. El-Gohary NS, Shaaban MI..  (2013)  Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles.,  63  [PMID:23474904] [10.1016/j.ejmech.2013.02.010]

Source

Source(1):

• Scientific Literature