SID85271528

ID: ALA1490134

Chembl Id: CHEMBL1490134

PubChem CID: 4263533

Max Phase: Preclinical

Molecular Formula: C24H22N4O8S

Molecular Weight: 526.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC

Standard InChI:  InChI=1S/C24H22N4O8S/c1-3-12-36-22-11-8-16(13-23(22)35-2)15-25-26-20-10-9-17(14-21(20)28(31)32)37(33,34)27-19-7-5-4-6-18(19)24(29)30/h3-11,13-15,26-27H,1,12H2,2H3,(H,29,30)

Standard InChI Key:  PKMMWLYTDUYCLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1490134

   CID 4263533

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: 526.53

Molecular Weight (Monoisotopic): 526.1158

AlogP: 4.11

#Rotatable Bonds: 12

Polar Surface Area: 169.46

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.63

CX Basic pKa: 4.34

CX LogP: 4.37

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays