ID: ALA1209129

Max Phase: Preclinical

Molecular Formula: C18H18N2O

Molecular Weight: 278.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H18N2O/c1-13-8-10-16(11-9-13)18-12-17(19-20(18)14(2)21)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3

Standard InChI Key:  GAUPVVVVCZJPKI-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: 278.36

Molecular Weight (Monoisotopic): 278.1419

AlogP: 3.69

#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: 1.61

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

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