ID: ALA1736247

Max Phase: Preclinical

Molecular Formula: C23H24N2O4S

Molecular Weight: 424.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCCC1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O

Standard InChI:  InChI=1S/C23H24N2O4S/c26-22-17-11-10-16(25-12-3-4-13-25)14-20(17)30(28,29)19-9-5-8-18(21(19)22)23(27)24-15-6-1-2-7-15/h5,8-11,14-15H,1-4,6-7,12-13H2,(H,24,27)

Standard InChI Key:  YJIWIMVUCWMGCZ-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: 424.52

Molecular Weight (Monoisotopic): 424.1457

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.43

CX Basic pKa: 1.03

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays