ID: ALA258999

Max Phase: Preclinical

Molecular Formula: C24H34N6O8

Molecular Weight: 534.57

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O

Standard InChI:  InChI=1S/C24H34N6O8/c1-14(31)21(23(37)27-12-19(33)26-13-20(34)35)29-22(36)17-8-5-9-30(17)24(38)16(28-18(32)11-25)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,21,31H,5,8-13,25H2,1H3,(H,26,33)(H,27,37)(H,28,32)(H,29,36)(H,34,35)/t14-,16+,17+,21+/m1/s1

Standard InChI Key:  JWBSOWVZSDHJSP-IOFRSVQKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 534.57

Molecular Weight (Monoisotopic): 534.2438

AlogP: -3.15

#Rotatable Bonds: 13

Polar Surface Area: 220.26

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.43

CX Basic pKa: 7.84

CX LogP: -5.94

CX LogD: -6.06

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.39

References

1. Pak VV, Koo M, Kim MJ, Yun L, Kwon DY..  (2008)  Binding effect and design of a competitive inhibitory peptide for HMG-CoA reductase through modeling of an active peptide backbone.,  16  (3): [PMID:17977732] [10.1016/j.bmc.2007.10.064]

2. Pak VV, Koo M, Kwon DY, Shakhidoyatov KM, Yun L..  (2010)  Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase.,  18  (12): [PMID:20494585] [10.1016/j.bmc.2010.04.090]

Source

Source(1):

• Scientific Literature