ID: ALA2297571

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H17N3O2/c21-20(25)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/h1-11,19,22,24H,(H3,21,23,25)

Standard InChI Key:  UPEUMLVXHCJAEY-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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 91.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.92

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -0.28

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