ID: ALA5280991

Max Phase: Preclinical

Molecular Formula: C22H19N3O7S2

Molecular Weight: 501.54

Representations

Canonical SMILES:  CCOC(=O)c1sc2c(c1NC(=O)CNc1ccc(S(N)(=O)=O)cc1)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C22H19N3O7S2/c1-2-31-22(28)20-18(17-19(33-20)14-5-3-4-6-15(14)32-21(17)27)25-16(26)11-24-12-7-9-13(10-8-12)34(23,29)30/h3-10,24H,2,11H2,1H3,(H,25,26)(H2,23,29,30)

Standard InChI Key:  UZEYBZVMUVXMQI-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: 501.54

Molecular Weight (Monoisotopic): 501.0664

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 157.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.84

CX Basic pKa: 0.66

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.33

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