ID: ALA3427352

Max Phase: Preclinical

Molecular Formula: C21H21N3

Molecular Weight: 315.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=N/N1CCN(c2ccccc2)CC1)\c1cccc2ccccc12

Standard InChI:  InChI=1S/C21H21N3/c1-2-10-20(11-3-1)23-13-15-24(16-14-23)22-17-19-9-6-8-18-7-4-5-12-21(18)19/h1-12,17H,13-16H2/b22-17+

Standard InChI Key:  MELLEQOHDHKBDA-OQKWZONESA-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: 315.42

Molecular Weight (Monoisotopic): 315.1735

AlogP: 4.00

#Rotatable Bonds: 3

Polar Surface Area: 18.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.20

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.33

References

1. Mayer N, Schweiger M, Melcher MC, Fledelius C, Zechner R, Zimmermann R, Breinbauer R..  (2015)  Structure-activity studies in the development of a hydrazone based inhibitor of adipose-triglyceride lipase (ATGL).,  23  (12): [PMID:25778769] [10.1016/j.bmc.2015.02.051]

Source

Source(1):

• Scientific Literature