ID: ALA2297452

Max Phase: Preclinical

Molecular Formula: C27H22N4O2

Molecular Weight: 434.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H22N4O2/c28-27(33)29-26(24-21-14-8-7-9-18(21)15-16-23(24)32)22-17-31(20-12-5-2-6-13-20)30-25(22)19-10-3-1-4-11-19/h1-17,26,32H,(H3,28,29,33)

Standard InChI Key:  SLIWXKPZOLACMU-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: 434.50

Molecular Weight (Monoisotopic): 434.1743

AlogP: 5.16

#Rotatable Bonds: 5

Polar Surface Area: 93.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.92

CX Basic pKa: 1.29

CX LogP: 5.17

CX LogD: 5.16

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.92

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