ID: ALA2287577

Max Phase: Preclinical

Molecular Formula: C20H27N3O

Molecular Weight: 325.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCc2c1nn(C)c2C(=O)NCc1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C20H27N3O/c1-13-6-11-16-17(13)22-23(5)18(16)19(24)21-12-14-7-9-15(10-8-14)20(2,3)4/h7-10,13H,6,11-12H2,1-5H3,(H,21,24)

Standard InChI Key:  BQEMKYJJYVNLQD-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: 325.46

Molecular Weight (Monoisotopic): 325.2154

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.83

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.94

Np Likeness Score: -1.04

References

1. OKADA I, OKUI S, SEKINE M, TAKAHASHI Y, FUKUCHI T.  (1992)  Synthesis and Acaricidal Activity of Bicyclic Pyrazole-3-carboxamide Derivatives,  17  (1): [10.1584/jpestics.17.69]

2. OKADA I, OKUI S, WADA M, TAKAHASHI Y.  (1996)  Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives,  21  (3): [10.1584/jpestics.21.305]

Source

Source(1):

• Scientific Literature