SID49679877

ID: ALA1563898

Chembl Id: CHEMBL1563898

PubChem CID: 3728472

Max Phase: Preclinical

Molecular Formula: C19H11NO7

Molecular Weight: 365.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O

Standard InChI:  InChI=1S/C19H11NO7/c21-13-5-10-17(7-15(13)23)27-18-8-16(24)14(22)6-11(18)19(10)9-3-1-2-4-12(9)20(25)26/h1-8,21-23H

Standard InChI Key:  ZULBKXYQNMBEJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1563898

   2,6,7-Trihydroxy-9-(2-nitrophenyl)xanthen-3-one

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: 365.30

Molecular Weight (Monoisotopic): 365.0536

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 134.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.21

Np Likeness Score: 0.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays