ID: ALA5281128

Max Phase: Preclinical

Molecular Formula: C28H21NO2

Molecular Weight: 403.48

Representations

Canonical SMILES:  O=c1oc2c(ccc3ccccc32)c2c1C(c1ccccc1)NC(c1ccccc1)C2

Standard InChI:  InChI=1S/C28H21NO2/c30-28-25-23(22-16-15-18-9-7-8-14-21(18)27(22)31-28)17-24(19-10-3-1-4-11-19)29-26(25)20-12-5-2-6-13-20/h1-16,24,26,29H,17H2

Standard InChI Key:  TZTIPJAPAHXWAX-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: 403.48

Molecular Weight (Monoisotopic): 403.1572

AlogP: 5.92

#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: 6.57

CX LogP: 5.61

CX LogD: 5.55

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 0.38

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