ID: ALA3415637

Max Phase: Preclinical

Molecular Formula: C19H18N4O

Molecular Weight: 318.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1Oc2ccccc2/C(=N/Nc2ccccc2)C1n1ccnc1

Standard InChI:  InChI=1S/C19H18N4O/c1-14-19(23-12-11-20-13-23)18(16-9-5-6-10-17(16)24-14)22-21-15-7-3-2-4-8-15/h2-14,19,21H,1H3/b22-18-

Standard InChI Key:  LUDWSXJAFIGPIM-PYCFMQQDSA-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: 318.38

Molecular Weight (Monoisotopic): 318.1481

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.69

CX LogP: 3.72

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.72

References

1. Emami S, Ghanbarimasir Z..  (2015)  Recent advances of chroman-4-one derivatives: synthetic approaches and bioactivities.,  93  [PMID:25743215] [10.1016/j.ejmech.2015.02.048]

Source

Source(1):

• Scientific Literature