ID: ALA2297572

Max Phase: Preclinical

Molecular Formula: C21H18N2O2

Molecular Weight: 330.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC(c1c(O)ccc2ccccc12)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C21H18N2O2/c1-13(24)23-21(17-12-22-18-9-5-4-8-16(17)18)20-15-7-3-2-6-14(15)10-11-19(20)25/h2-12,21-22,25H,1H3,(H,23,24)

Standard InChI Key:  RFITULLQMVLNLL-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: 330.39

Molecular Weight (Monoisotopic): 330.1368

AlogP: 4.25

#Rotatable Bonds: 3

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.92

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

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