ID: ALA1719965

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O2S

Molecular Weight: 441.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1

Standard InChI:  InChI=1S/C23H24ClN3O2S/c24-18-6-3-5-16(13-18)14-21-23(29)26-19-15-17(7-8-20(19)30-21)22(28)25-9-4-12-27-10-1-2-11-27/h3,5-8,13-15H,1-2,4,9-12H2,(H,25,28)(H,26,29)/b21-14+

Standard InChI Key:  DFDIBHUZIHUSAX-KGENOOAVSA-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: 441.98

Molecular Weight (Monoisotopic): 441.1278

AlogP: 4.64

#Rotatable Bonds: 6

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.56

CX Basic pKa: 9.28

CX LogP: 3.33

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays