ID: ALA452826

Max Phase: Preclinical

Molecular Formula: C26H30N6O2

Molecular Weight: 458.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C

Standard InChI:  InChI=1S/C26H30N6O2/c1-25(2,3)16-32-18(11-17-14-29-22(13-27)30-23(17)32)15-31-21-6-5-19(34-4)12-20(21)26(24(31)33)7-9-28-10-8-26/h5-6,11-12,14,28H,7-10,15-16H2,1-4H3

Standard InChI Key:  KNNCFAJHGHOEJI-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: 458.57

Molecular Weight (Monoisotopic): 458.2430

AlogP: 3.53

#Rotatable Bonds: 4

Polar Surface Area: 96.07

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.78

CX LogP: 3.33

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: -0.51

References

1. Teno N, Masuya K, Ehara T, Kosaka T, Miyake T, Irie O, Hitomi Y, Matsuura N, Umemura I, Iwasaki G, Fukaya H, Toriyama K, Uchiyama N, Nonomura K, Sugiyama I, Kometani M..  (2008)  Effect of cathepsin K inhibitors on bone resorption.,  51  (17): [PMID:18707091] [10.1021/jm800626a]

Source

Source(1):

• Scientific Literature