ID: ALA5280342

Max Phase: Preclinical

Molecular Formula: C20H20N2O6S

Molecular Weight: 416.46

Representations

Canonical SMILES:  CCOC(=O)c1sc2c(c1NC(=O)CN1CCOCC1)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C20H20N2O6S/c1-2-27-20(25)18-16(21-14(23)11-22-7-9-26-10-8-22)15-17(29-18)12-5-3-4-6-13(12)28-19(15)24/h3-6H,2,7-11H2,1H3,(H,21,23)

Standard InChI Key:  ZAZONDSQCCBMBK-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: 416.46

Molecular Weight (Monoisotopic): 416.1042

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 98.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.49

CX Basic pKa: 4.13

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.41

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