ID: ALA412060

Max Phase: Preclinical

Molecular Formula: C25H36N4O6

Molecular Weight: 488.59

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C25H36N4O6/c1-15(2)13-18(26)23(32)28-11-3-5-20(28)22(31)27-19(14-16-7-9-17(30)10-8-16)24(33)29-12-4-6-21(29)25(34)35/h7-10,15,18-21,30H,3-6,11-14,26H2,1-2H3,(H,27,31)(H,34,35)/t18-,19-,20-,21-/m0/s1

Standard InChI Key:  NRJZAOVJHXKFRI-TUFLPTIASA-N

Molecule Features

Natural Product: Yes

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: 488.59

Molecular Weight (Monoisotopic): 488.2635

AlogP: 0.86

#Rotatable Bonds: 9

Polar Surface Area: 153.27

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.63

CX Basic pKa: 8.11

CX LogP: -1.30

CX LogD: -1.37

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 0.00

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