ID: ALA562206

Max Phase: Preclinical

Molecular Formula: C24H21BrN2O2

Molecular Weight: 449.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H21BrN2O2/c1-17(28)27-24(15-23(26-27)19-7-11-21(25)12-8-19)20-9-13-22(14-10-20)29-16-18-5-3-2-4-6-18/h2-14,24H,15-16H2,1H3

Standard InChI Key:  UGDZGCTWWFCKFQ-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: 449.35

Molecular Weight (Monoisotopic): 448.0786

AlogP: 5.73

#Rotatable Bonds: 5

Polar Surface Area: 41.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.68

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.11

References

1. el-Sabbagh OI, Baraka MM, Ibrahim SM, Pannecouque C, Andrei G, Snoeck R, Balzarini J, Rashad AA..  (2009)  Synthesis and antiviral activity of new pyrazole and thiazole derivatives.,  44  (9): [PMID:19419804] [10.1016/j.ejmech.2009.03.038]

Source

Source(1):

• Scientific Literature