ID: ALA1993707

Max Phase: Preclinical

Molecular Formula: C23H26ClN3O3

Molecular Weight: 427.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1(c2ccc(Cl)cc2)CCC1

Standard InChI:  InChI=1S/C23H26ClN3O3/c1-3-27(15-21(29)26-20-11-9-19(10-12-20)25-16(2)28)22(30)23(13-4-14-23)17-5-7-18(24)8-6-17/h5-12H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,29)

Standard InChI Key:  KTMKRMIBXXJZFF-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: 427.93

Molecular Weight (Monoisotopic): 427.1663

AlogP: 4.21

#Rotatable Bonds: 7

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa:

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays