ID: ALA2297576

Max Phase: Preclinical

Molecular Formula: C26H18N2O

Molecular Weight: 374.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C2=NC(c3c[nH]c4ccccc34)c3c(ccc4ccccc34)O2)cc1

Standard InChI:  InChI=1S/C26H18N2O/c1-2-9-18(10-3-1)26-28-25(21-16-27-22-13-7-6-12-20(21)22)24-19-11-5-4-8-17(19)14-15-23(24)29-26/h1-16,25,27H

Standard InChI Key:  XHFVRDGKNPHGGD-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: 374.44

Molecular Weight (Monoisotopic): 374.1419

AlogP: 6.25

#Rotatable Bonds: 2

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.07

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.14

References

1. Abou-Elmagd WSI, Hashem AI.  (2013)  Synthesis of 1-amidoalkyl-2-naphthols and oxazine derivatives with study of their antibacterial and antiviral activities,  22  (4): [10.1007/s00044-012-0205-9]

Source

Source(1):

• Scientific Literature