ID: ALA5282985

Max Phase: Preclinical

Molecular Formula: C15H12O4

Molecular Weight: 256.26

Representations

Canonical SMILES:  CCc1c(C)c(=O)oc2c1c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C15H12O4/c1-3-9-8(2)14(16)19-13-10-6-4-5-7-11(10)18-15(17)12(9)13/h4-7H,3H2,1-2H3

Standard InChI Key:  TZCJOSOVDGDOQX-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: 256.26

Molecular Weight (Monoisotopic): 256.0736

AlogP: 2.77

#Rotatable Bonds: 1

Polar Surface Area: 60.42

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: 0.30

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