ID: ALA1835313

Max Phase: Preclinical

Molecular Formula: C29H47N5O11

Molecular Weight: 641.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O

Standard InChI:  InChI=1S/C29H47N5O11/c1-8-15(6)44-19-9-10-34(24(19)27(41)32-18-12-21(38)45-29(18)43)28(42)23(14(4)5)33-25(39)17(11-20(36)37)31-26(40)22(13(2)3)30-16(7)35/h13-15,17-19,22-24,29,43H,8-12H2,1-7H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t15?,17-,18-,19-,22-,23-,24-,29?/m0/s1

Standard InChI Key:  DKZCVXXTAXUVCL-OWVMPFOQSA-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: 641.72

Molecular Weight (Monoisotopic): 641.3272

AlogP: -1.22

#Rotatable Bonds: 15

Polar Surface Area: 229.77

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.26

CX Basic pKa:

CX LogP: -1.37

CX LogD: -4.37

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 0.40

References

1. Maillard MC, Brookfield FA, Courtney SM, Eustache FM, Gemkow MJ, Handel RK, Johnson LC, Johnson PD, Kerry MA, Krieger F, Meniconi M, Muñoz-Sanjuán I, Palfrey JJ, Park H, Schaertl S, Taylor MG, Weddell D, Dominguez C..  (2011)  Exploiting differences in caspase-2 and -3 S₂ subsites for selectivity: structure-based design, solid-phase synthesis and in vitro activity of novel substrate-based caspase-2 inhibitors.,  19  (19): [PMID:21903398] [10.1016/j.bmc.2011.08.020]

Source

Source(1):

• Scientific Literature