ID: ALA2297453

Max Phase: Preclinical

Molecular Formula: C28H23N3O2

Molecular Weight: 433.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC(c1cn(-c2ccccc2)nc1-c1ccccc1)c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C28H23N3O2/c1-19(32)29-28(26-23-15-9-8-10-20(23)16-17-25(26)33)24-18-31(22-13-6-3-7-14-22)30-27(24)21-11-4-2-5-12-21/h2-18,28,33H,1H3,(H,29,32)

Standard InChI Key:  BDVFQYICLUROIP-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: 433.51

Molecular Weight (Monoisotopic): 433.1790

AlogP: 5.62

#Rotatable Bonds: 5

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.92

CX Basic pKa: 1.29

CX LogP: 5.51

CX LogD: 5.49

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.81

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