ID: ALA4586497

Max Phase: Preclinical

Molecular Formula: C20H12ClN3O3

Molecular Weight: 377.79

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C20H12ClN3O3/c21-17-9-15-18(11-4-3-5-12(8-11)24(25)26)16(10-22)20(23)27-19(15)14-7-2-1-6-13(14)17/h1-9,18H,23H2

Standard InChI Key:  STGUYDBOODQBDF-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: 377.79

Molecular Weight (Monoisotopic): 377.0567

AlogP: 4.62

#Rotatable Bonds: 2

Polar Surface Area: 102.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.27

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