SID49644794

ID: ALA1526088

Chembl Id: CHEMBL1526088

PubChem CID: 135547301

Max Phase: Preclinical

Molecular Formula: C21H19BrN2O5S

Molecular Weight: 491.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1

Standard InChI:  InChI=1S/C21H19BrN2O5S/c1-3-12-4-6-14(7-5-12)23-21-24-20(27)17(30-21)10-13-8-15(22)19(16(9-13)28-2)29-11-18(25)26/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10-

Standard InChI Key:  ILBKHLJIVOZMET-YVLHZVERSA-N

Alternative Forms

1. Parent:

   

   ALA1526088

   ---

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: 491.36

Molecular Weight (Monoisotopic): 490.0198

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 97.22

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.55

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays