ID: ALA1209128

Max Phase: Preclinical

Molecular Formula: C17H15BrN2O

Molecular Weight: 343.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H15BrN2O/c1-12(21)20-17(14-7-9-15(18)10-8-14)11-16(19-20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3

Standard InChI Key:  BXDBQMKCMZBKFJ-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: 343.22

Molecular Weight (Monoisotopic): 342.0368

AlogP: 4.15

#Rotatable Bonds: 2

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.86

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.25

References

1. Lv PC, Sun J, Luo Y, Yang Y, Zhu HL..  (2010)  Design, synthesis, and structure-activity relationships of pyrazole derivatives as potential FabH inhibitors.,  20  (15): [PMID:20594840] [10.1016/j.bmcl.2010.05.105]

2. Raghav N, Singh M..  (2014)  SAR studies of differently functionalized chalcones based hydrazones and their cyclized derivatives as inhibitors of mammalian cathepsin B and cathepsin H.,  22  (15): [PMID:24913985] [10.1016/j.bmc.2014.05.037]

Source

Source(1):

• Scientific Literature