ID: ALA56756

Max Phase: Preclinical

Molecular Formula: C20H18N2O

Molecular Weight: 302.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C(=N/c2ccccc2)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C20H18N2O/c1-23-19-14-12-16(13-15-19)20(21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3,(H,21,22)

Standard InChI Key:  BBBLTGNLLFHNJE-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: 302.38

Molecular Weight (Monoisotopic): 302.1419

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.35

CX LogP: 4.97

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -0.98

References

1. Echevarria A, Santos LH, Miller J, Mahmood N.  (1996)  Synthesis, characterization, and anti-HIV activity of some 2-p-X-phenyl-1,3-N,N-diphenyl-amidines,  6  (16): [10.1016/0960-894X(96)00334-4]

2. Rodrigues-Santos CE, Leon LL, Bortoluzzi AJ, Canto-Cavalheiro MM, Machado GC, Echevarria A..  (2013)  Synthesis, antileishmanial activity and structure-activity relationship of 1-N-X-phenyl-3-N'-Y-phenyl-benzamidines.,  67  [PMID:23851118] [10.1016/j.ejmech.2013.06.040]

Source

Source(1):

• Scientific Literature