ID: ALA5281677

Max Phase: Preclinical

Molecular Formula: C20H14BrN3O3

Molecular Weight: 424.25

Representations

Canonical SMILES:  NC1NC=NC2=C1C(c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2

Standard InChI:  InChI=1S/C20H14BrN3O3/c21-11-7-5-10(6-8-11)14-15-17(27-19-16(14)18(22)23-9-24-19)12-3-1-2-4-13(12)26-20(15)25/h1-9,14,18H,22H2,(H,23,24)

Standard InChI Key:  YJVGAFBGULKMPT-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.25

Molecular Weight (Monoisotopic): 423.0219

AlogP: 3.21

#Rotatable Bonds: 1

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.56

CX LogP: 2.48

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: 0.13

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature