ID: ALA5270593

Max Phase: Preclinical

Molecular Formula: C24H26O5S

Molecular Weight: 426.53

Representations

Canonical SMILES:  O=C(O)CCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1

Standard InChI:  InChI=1S/C24H26O5S/c25-20-17-24(15-8-7-13-21(26)27,19-11-5-2-6-12-19)29-23(28)22(20)30-16-14-18-9-3-1-4-10-18/h1-6,9-12,25H,7-8,13-17H2,(H,26,27)

Standard InChI Key:  FMMHYWMOZXVKBQ-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: 426.53

Molecular Weight (Monoisotopic): 426.1501

AlogP: 5.22

#Rotatable Bonds: 10

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.02

CX Basic pKa:

CX LogP: 4.82

CX LogD: -0.87

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 0.30

References

1. Hassan MZ, Osman H, Ali MA, Ahsan MJ..  (2016)  Therapeutic potential of coumarins as antiviral agents.,  123  [PMID:27484512] [10.1016/j.ejmech.2016.07.056]

Source

Source(1):

• Scientific Literature