ID: ALA5275856

Max Phase: Preclinical

Molecular Formula: C22H18N2O5S

Molecular Weight: 422.46

Representations

Canonical SMILES:  CCOC(=O)c1sc2c(c1NC(=O)CNc1ccccc1)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C22H18N2O5S/c1-2-28-22(27)20-18(24-16(25)12-23-13-8-4-3-5-9-13)17-19(30-20)14-10-6-7-11-15(14)29-21(17)26/h3-11,23H,2,12H2,1H3,(H,24,25)

Standard InChI Key:  JARUMRWRKJDBHF-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: 422.46

Molecular Weight (Monoisotopic): 422.0936

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 97.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.49

CX Basic pKa: 2.46

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.07

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