ID: ALA260510

Max Phase: Preclinical

Molecular Formula: C34H58N8O11

Molecular Weight: 754.88

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C34H58N8O11/c1-9-18(6)25(35)31(49)37-19(7)28(46)41-27(17(4)5)33(51)42-14-10-11-22(42)30(48)36-15-23(43)39-21(12-13-24(44)45)29(47)40-26(16(2)3)32(50)38-20(8)34(52)53/h16-22,25-27H,9-15,35H2,1-8H3,(H,36,48)(H,37,49)(H,38,50)(H,39,43)(H,40,47)(H,41,46)(H,44,45)(H,52,53)/t18-,19-,20-,21-,22-,25-,26-,27-/m0/s1

Standard InChI Key:  ODFBVPAGBMWODF-INBFODARSA-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: 754.88

Molecular Weight (Monoisotopic): 754.4225

AlogP: -1.81

#Rotatable Bonds: 21

Polar Surface Area: 295.53

Molecular Species: ACID

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 8.21

CX LogP: -4.47

CX LogD: -7.36

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: -0.14

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