ID: ALA2297574

Max Phase: Preclinical

Molecular Formula: C27H20N4O

Molecular Weight: 416.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NC(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(ccc3ccccc23)O1

Standard InChI:  InChI=1S/C27H20N4O/c28-27-29-26(24-21-14-8-7-9-18(21)15-16-23(24)32-27)22-17-31(20-12-5-2-6-13-20)30-25(22)19-10-3-1-4-11-19/h1-17,26H,(H2,28,29)

Standard InChI Key:  DECFBYQKXSETIZ-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: 416.48

Molecular Weight (Monoisotopic): 416.1637

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 65.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.35

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.84

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