ID: ALA1897572

Max Phase: Preclinical

Molecular Formula: C24H25N3O5S

Molecular Weight: 467.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21

Standard InChI:  InChI=1S/C24H25N3O5S/c1-24(2)20-13-19(10-11-21(20)27(3)23(24)29)33(30,31)26-14-16-6-8-17(9-7-16)22(28)25-15-18-5-4-12-32-18/h4-13,26H,14-15H2,1-3H3,(H,25,28)

Standard InChI Key:  IIQHEDZIRLPDAI-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

Properties

Molecular Weight: 467.55

Molecular Weight (Monoisotopic): 467.1515

AlogP: 2.94

#Rotatable Bonds: 7

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.14

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays