SID26749210

ID: ALA1565133

Chembl Id: CHEMBL1565133

Cas Number: 8006-58-4

PubChem CID: 13394149

Max Phase: Preclinical

Molecular Formula: C20H15NO8S

Molecular Weight: 332.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O

Standard InChI:  InChI=1S/C20H14NO4.H2O4S/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;1-5(2,3)4/h2-8H,9-10H2,1H3;(H2,1,2,3,4)/q+1;/p-1

Standard InChI Key:  VDZBWCCJLPCEQQ-UHFFFAOYSA-M

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

Calculated Properties

Molecular Weight: 332.34

Molecular Weight (Monoisotopic): 332.0917

AlogP: 3.43

#Rotatable Bonds: ┄

Polar Surface Area: 40.80

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.94

CX LogD: -0.94

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: 1.06

References

1. PubChem BioAssay data set, 

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays