ID: ALA261334

Max Phase: Preclinical

Molecular Formula: C21H36N6O8

Molecular Weight: 500.55

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C21H36N6O8/c1-11(2)7-13(25-15(29)8-22)21(35)27-6-4-5-14(27)19(33)26-18(12(3)28)20(34)24-9-16(30)23-10-17(31)32/h11-14,18,28H,4-10,22H2,1-3H3,(H,23,30)(H,24,34)(H,25,29)(H,26,33)(H,31,32)/t12-,13+,14+,18+/m1/s1

Standard InChI Key:  FYPRIKVHHVQETD-COJSNBRMSA-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: 500.55

Molecular Weight (Monoisotopic): 500.2595

AlogP: -3.35

#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: -6.34

CX LogD: -6.46

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.13

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