ID: ALA2297575

Max Phase: Preclinical

Molecular Formula: C20H15N3O

Molecular Weight: 313.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NC(c2c[nH]c3ccccc23)c2c(ccc3ccccc23)O1

Standard InChI:  InChI=1S/C20H15N3O/c21-20-23-19(15-11-22-16-8-4-3-7-14(15)16)18-13-6-2-1-5-12(13)9-10-17(18)24-20/h1-11,19,22H,(H2,21,23)

Standard InChI Key:  VEEPCCDRQOUBFO-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: 313.36

Molecular Weight (Monoisotopic): 313.1215

AlogP: 4.12

#Rotatable Bonds: 1

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.39

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.06

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