SID29217696

ID: ALA1528022

Chembl Id: CHEMBL1528022

Cas Number: 66695-14-5

PubChem CID: 125641

Max Phase: Preclinical

Molecular Formula: C15H14O9

Molecular Weight: 338.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

Standard InChI Key:  PRYLPCLGPXGILY-DKBOKBLXSA-N

Alternative Forms

1. Parent:

   

   ALA1528022

   7-Hydroxycoumarin glucuronide

Molecule Features

Natural Product: Yes

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: 338.27

Molecular Weight (Monoisotopic): 338.0638

AlogP: -0.94

#Rotatable Bonds: 3

Polar Surface Area: 146.66

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.98

CX Basic pKa: ┄

CX LogP: -0.47

CX LogD: -3.94

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: 1.49

References

1. PubChem BioAssay data set, 

2. Wittgen HG, van den Heuvel JJ, van den Broek PH, Siissalo S, Groothuis GM, de Graaf IA, Koenderink JB, Russel FG..  (2012)  Transport of the coumarin metabolite 7-hydroxycoumarin glucuronide is mediated via multidrug resistance-associated proteins 3 and 4.,  40  (6): [PMID:22415933] [10.1124/dmd.111.044438]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays