ID: ALA258583

Max Phase: Preclinical

Molecular Formula: C22H31FN4O7

Molecular Weight: 482.51

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C22H31FN4O7/c1-11(2)18(27-20(31)15(24)10-13-4-6-14(23)7-5-13)21(32)25-12(3)19(30)26-16(22(33)34)8-9-17(28)29/h4-7,11-12,15-16,18H,8-10,24H2,1-3H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)/t12-,15-,16-,18-/m0/s1

Standard InChI Key:  HREKBPJJOGCVRC-RPZXMPESSA-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: 482.51

Molecular Weight (Monoisotopic): 482.2177

AlogP: -0.22

#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: 3.35

CX Basic pKa: 7.71

CX LogP: -2.40

CX LogD: -5.52

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: 0.01

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