ID: ALA306449

Max Phase: Preclinical

Molecular Formula: C25H34N4O6

Molecular Weight: 486.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCC(=O)O)C3)N(C)C(C)=O

Standard InChI:  InChI=1S/C25H34N4O6/c1-5-14(2)21(28(4)15(3)30)24(34)27-18-10-9-16-7-6-8-17-13-19(29(22(16)17)25(18)35)23(33)26-12-11-20(31)32/h6-8,14,18-19,21H,5,9-13H2,1-4H3,(H,26,33)(H,27,34)(H,31,32)/t14-,18-,19-,21-/m0/s1

Standard InChI Key:  JGCKCYSHUODELU-KKTRPPJXSA-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: 486.57

Molecular Weight (Monoisotopic): 486.2478

AlogP: 0.86

#Rotatable Bonds: 9

Polar Surface Area: 136.12

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.79

CX Basic pKa:

CX LogP: 0.55

CX LogD: -2.72

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: 0.01

References

1. Willoughby CA, Bull HG, Garcia-Calvo M, Jiang J, Chapman KT, Thornberry NA..  (2002)  Discovery of potent, selective human granzyme B inhibitors that inhibit CTL mediated apoptosis.,  12  (16): [PMID:12127536] [10.1016/s0960-894x(02)00363-3]

Source

Source(1):

• Scientific Literature