ID: ALA2228727

Max Phase: Preclinical

Molecular Formula: C19H17BrN4O2

Molecular Weight: 413.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2cccc(Br)c2)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C19H17BrN4O2/c1-3-24-11-16(17(25)15-8-7-12(2)22-18(15)24)19(26)23-21-10-13-5-4-6-14(20)9-13/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+

Standard InChI Key:  MSVZUZFBDJZBDG-UFFVCSGVSA-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: 413.27

Molecular Weight (Monoisotopic): 412.0535

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 76.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 4.72

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.89

References

1. Aggarwal N, Kumar R, Srivastva C, Dureja P, Khurana JM..  (2010)  Synthesis of nalidixic acid based hydrazones as novel pesticides.,  58  (5): [PMID:20131903] [10.1021/jf904144e]

Source

Source(1):

• Scientific Literature