ID: ALA5269368

Max Phase: Preclinical

Molecular Formula: C26H23NO2

Molecular Weight: 381.48

Representations

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

Standard InChI:  InChI=1S/C26H23NO2/c1-17-13-14-20-21-16-22(18-9-5-3-6-10-18)27(2)25(19-11-7-4-8-12-19)24(21)26(28)29-23(20)15-17/h3-15,22,25H,16H2,1-2H3

Standard InChI Key:  LQZJZELICPXJGK-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: 381.48

Molecular Weight (Monoisotopic): 381.1729

AlogP: 5.42

#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: 7.72

CX LogP: 5.51

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.14

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