ID: ALA1736446

Max Phase: Preclinical

Molecular Formula: C24H26N2O6S2

Molecular Weight: 502.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NCCCN2CCOCC2)OCO4)cc1

Standard InChI:  InChI=1S/C24H26N2O6S2/c1-34(28,29)17-5-3-16(4-6-17)23-22(18-13-19-20(32-15-31-19)14-21(18)33-23)24(27)25-7-2-8-26-9-11-30-12-10-26/h3-6,13-14H,2,7-12,15H2,1H3,(H,25,27)

Standard InChI Key:  XCXDCTWFAJESPM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 502.61

Molecular Weight (Monoisotopic): 502.1232

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.94

CX LogP: 1.89

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays