ID: ALA3342551

Max Phase: Preclinical

Molecular Formula: C23H28N4O2

Molecular Weight: 392.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)Nc2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1

Standard InChI:  InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)

Standard InChI Key:  QTWWLOSRVGQGNN-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: 392.50

Molecular Weight (Monoisotopic): 392.2212

AlogP: 3.27

#Rotatable Bonds: 3

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.64

CX Basic pKa: 7.02

CX LogP: 2.96

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.84

Np Likeness Score: -1.36

References

1. Jadhav PK, Schiffler MA, Gavardinas K, Kim EJ, Matthews DP, Staszak MA, Coffey DS, Shaw BW, Cassidy KC, Brier RA, Zhang Y, Christie RM, Matter WF, Qing K, Durbin JD, Wang Y, Deng GG..  (2014)  Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.,  5  (10): [PMID:25313327] [10.1021/ml500283g]

Source

Source(1):

• Scientific Literature