ID: ALA380300

Max Phase: Preclinical

Molecular Formula: C35H39N3O6

Molecular Weight: 597.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

Standard InChI:  InChI=1S/C35H39N3O6/c1-5-6-17-28(29(39)31(40)36-23(2)24-13-9-7-10-14-24)37-34(43)44-30-33(42)38(22-35(30,3)4)32(41)27-20-18-26(19-21-27)25-15-11-8-12-16-25/h7-16,18-21,23,28,30H,5-6,17,22H2,1-4H3,(H,36,40)(H,37,43)/t23-,28+,30-/m1/s1

Standard InChI Key:  CDOBMSVNVXGZRW-ACHDSSIZSA-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: 597.71

Molecular Weight (Monoisotopic): 597.2839

AlogP: 5.46

#Rotatable Bonds: 11

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa:

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -0.26

References

1. Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL..  (2006)  Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors.,  16  (6): [PMID:16376075] [10.1016/j.bmcl.2005.11.101]

Source

Source(1):

• Scientific Literature