ID: ALA51131

Max Phase: Preclinical

Molecular Formula: C17H19N3

Molecular Weight: 265.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N(CC2=NCCN2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C17H19N3/c1-14-7-9-16(10-8-14)20(13-17-18-11-12-19-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,18,19)

Standard InChI Key:  WCBQXGCJOIWYPU-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: 265.36

Molecular Weight (Monoisotopic): 265.1579

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 27.63

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.13

CX LogP: 3.22

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -0.52

References

1. Saari WS, Halczenko W, Randall WC, Lotti VJ..  (1983)  alpha-Adrenergic activities of some substituted 2-(aminomethyl)imidazolines.,  26  (12): [PMID:6139481] [10.1021/jm00366a022]

Source

Source(1):

• Scientific Literature