ID: ALA1835323

Max Phase: Preclinical

Molecular Formula: C29H47N5O11

Molecular Weight: 641.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C29H47N5O11/c1-13(2)22(30-16(7)35)26(40)31-17(11-20(36)37)25(39)33-23(14(3)4)28(42)34-10-8-9-19(44-15(5)6)24(34)27(41)32-18-12-21(38)45-29(18)43/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)/t17-,18-,19-,22-,23-,24-,29?/m0/s1

Standard InChI Key:  NVQVHKOTIQUHQE-MYZDDSFLSA-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: 14

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: -1.38

CX LogD: -4.37

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 0.33

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