ID: ALA4586349

Max Phase: Preclinical

Molecular Formula: C20H12BrClN2O

Molecular Weight: 411.69

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc(Br)c1

Standard InChI:  InChI=1S/C20H12BrClN2O/c21-12-5-3-4-11(8-12)18-15-9-17(22)13-6-1-2-7-14(13)19(15)25-20(24)16(18)10-23/h1-9,18H,24H2

Standard InChI Key:  OKHUXAKHIQOUKK-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: 411.69

Molecular Weight (Monoisotopic): 409.9822

AlogP: 5.47

#Rotatable Bonds: 1

Polar Surface Area: 59.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.68

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.06

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