SID24834508

ID: ALA1511950

Chembl Id: CHEMBL1511950

PubChem CID: 16196685

Max Phase: Preclinical

Molecular Formula: C27H31N3O8S

Molecular Weight: 467.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(CN(C)CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C25H29N3O4S.C2H2O4/c1-4-32-23-15-13-20(14-16-23)18-27(2)19-25(29)26-21-9-8-12-24(17-21)33(30,31)28(3)22-10-6-5-7-11-22;3-1(4)2(5)6/h5-17H,4,18-19H2,1-3H3,(H,26,29);(H,3,4)(H,5,6)

Standard InChI Key:  SYRGVONKNQRLRA-UHFFFAOYSA-N

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: 467.59

Molecular Weight (Monoisotopic): 467.1879

AlogP: 3.98

#Rotatable Bonds: 10

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.97

CX Basic pKa: 6.90

CX LogP: 3.74

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays