IAVE

ID: ALA259240

Chembl Id: CHEMBL259240

Cas Number: 920979-08-4

PubChem CID: 25166691

Max Phase: Preclinical

Molecular Formula: C19H34N4O7

Molecular Weight: 430.50

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C19H34N4O7/c1-6-10(4)14(20)17(27)21-11(5)16(26)23-15(9(2)3)18(28)22-12(19(29)30)7-8-13(24)25/h9-12,14-15H,6-8,20H2,1-5H3,(H,21,27)(H,22,28)(H,23,26)(H,24,25)(H,29,30)/t10-,11-,12-,14-,15-/m0/s1

Standard InChI Key:  WLJWJOQWLPAHIE-YLXLXVFQSA-N

Alternative Forms

1. Parent:

   

   ALA259240

   L-Isoleucyl-L-alanyl-L-valyl-L-glutamic acid

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

Calculated Properties

Molecular Weight: 430.50

Molecular Weight (Monoisotopic): 430.2427

AlogP: -0.56

#Rotatable Bonds: 13

Polar Surface Area: 187.92

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa: 8.21

CX LogP: -2.89

CX LogD: -5.78

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: 0.34

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