ID: ALA5288982

Max Phase: Preclinical

Molecular Formula: C25H21NO2

Molecular Weight: 367.45

Representations

Canonical SMILES:  Cc1ccc2c3c(c(=O)oc2c1)C(c1ccccc1)NC(c1ccccc1)C3

Standard InChI:  InChI=1S/C25H21NO2/c1-16-12-13-19-20-15-21(17-8-4-2-5-9-17)26-24(18-10-6-3-7-11-18)23(20)25(27)28-22(19)14-16/h2-14,21,24,26H,15H2,1H3

Standard InChI Key:  XDBMRLFINKCFIM-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: 367.45

Molecular Weight (Monoisotopic): 367.1572

AlogP: 5.08

#Rotatable Bonds: 2

Polar Surface Area: 42.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.59

CX LogP: 5.13

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: 0.24

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