ID: ALA2297578

Max Phase: Preclinical

Molecular Formula: C28H21N3O

Molecular Weight: 415.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c3c(ccc2c1)OC(c1c[nH]c2ccccc12)NC3c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C28H21N3O/c1-2-8-18-17(7-1)13-14-25-26(18)27(21-15-29-23-11-5-3-9-19(21)23)31-28(32-25)22-16-30-24-12-6-4-10-20(22)24/h1-16,27-31H

Standard InChI Key:  BIRPDCCULMGMTN-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: 415.50

Molecular Weight (Monoisotopic): 415.1685

AlogP: 6.57

#Rotatable Bonds: 2

Polar Surface Area: 52.84

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.33

CX LogP: 6.22

CX LogD: 6.19

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 0.17

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