ID: ALA261621

Max Phase: Preclinical

Molecular Formula: C25H34N6O9

Molecular Weight: 562.58

Molecule Type: Protein

Representations

Canonical SMILES:  NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O

Standard InChI:  InChI=1S/C25H34N6O9/c26-12-19(32)29-17(11-15-5-2-1-3-6-15)25(40)31-10-4-7-18(31)24(39)30-16(8-9-21(34)35)23(38)28-13-20(33)27-14-22(36)37/h1-3,5-6,16-18H,4,7-14,26H2,(H,27,33)(H,28,38)(H,29,32)(H,30,39)(H,34,35)(H,36,37)/t16-,17-,18-/m0/s1

Standard InChI Key:  WXUQGIGEEDNHIW-BZSNNMDCSA-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: 562.58

Molecular Weight (Monoisotopic): 562.2387

AlogP: -2.67

#Rotatable Bonds: 15

Polar Surface Area: 237.33

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.46

CX Basic pKa: 7.84

CX LogP: -6.05

CX LogD: -9.02

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.12

Np Likeness Score: -0.35

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