ID: ALA5285806

Max Phase: Preclinical

Molecular Formula: C29H23NO2

Molecular Weight: 417.51

Representations

Canonical SMILES:  CN1C(c2ccccc2)Cc2c(c(=O)oc3c2ccc2ccccc23)C1c1ccccc1

Standard InChI:  InChI=1S/C29H23NO2/c1-30-25(20-11-4-2-5-12-20)18-24-23-17-16-19-10-8-9-15-22(19)28(23)32-29(31)26(24)27(30)21-13-6-3-7-14-21/h2-17,25,27H,18H2,1H3

Standard InChI Key:  QZMWTEJAEBQKIL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 417.51

Molecular Weight (Monoisotopic): 417.1729

AlogP: 6.26

#Rotatable Bonds: 2

Polar Surface Area: 33.45

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.57

CX LogP: 5.99

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: 0.04

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