ID: ALA4558563

Max Phase: Preclinical

Molecular Formula: C21H12ClN3O

Molecular Weight: 357.80

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C21H12ClN3O/c22-18-9-16-19(13-7-5-12(10-23)6-8-13)17(11-24)21(25)26-20(16)15-4-2-1-3-14(15)18/h1-9,19H,25H2

Standard InChI Key:  FINJHAQGTBPEME-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 357.80

Molecular Weight (Monoisotopic): 357.0669

AlogP: 4.58

#Rotatable Bonds: 1

Polar Surface Area: 82.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.68

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.02

References

1. Schmitt F, Gold M, Rothemund M, Andronache I, Biersack B, Schobert R, Mueller T..  (2019)  New naphthopyran analogues of LY290181 as potential tumor vascular-disrupting agents.,  163  [PMID:30503940] [10.1016/j.ejmech.2018.11.055]

Source

Source(1):

• Scientific Literature