ID: ALA5268301

Max Phase: Preclinical

Molecular Formula: C23H20N2O5S

Molecular Weight: 436.49

Representations

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

Standard InChI:  InChI=1S/C23H20N2O5S/c1-3-29-23(28)21-19(25-17(26)12-24-14-10-8-13(2)9-11-14)18-20(31-21)15-6-4-5-7-16(15)30-22(18)27/h4-11,24H,3,12H2,1-2H3,(H,25,26)

Standard InChI Key:  TTWROMXGQQGXQE-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: 436.49

Molecular Weight (Monoisotopic): 436.1093

AlogP: 4.54

#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: 2.89

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.16

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