ID: ALA410639

Max Phase: Preclinical

Molecular Formula: C22H36N6O9

Molecular Weight: 528.56

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C22H36N6O9/c1-12(2)8-14(26-16(29)9-23)22(37)28-7-3-4-15(28)21(36)27-13(5-6-18(31)32)20(35)25-10-17(30)24-11-19(33)34/h12-15H,3-11,23H2,1-2H3,(H,24,30)(H,25,35)(H,26,29)(H,27,36)(H,31,32)(H,33,34)/t13-,14-,15-/m0/s1

Standard InChI Key:  FNGWWCBQTADYCY-KKUMJFAQSA-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: 528.56

Molecular Weight (Monoisotopic): 528.2544

AlogP: -2.87

#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: -6.46

CX LogD: -9.42

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.30

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