2-Acetylamino-3-methyl-pentanoic acid [1-(5-amino-1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide

ID: ALA2373049

Chembl Id: CHEMBL2373049

PubChem CID: 10000942

Max Phase: Preclinical

Molecular Formula: C20H38N4O4

Molecular Weight: 398.55

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN

Standard InChI:  InChI=1S/C20H38N4O4/c1-6-14(4)18(22-15(5)26)20(28)24-17(11-13(2)3)19(27)23-16(12-25)9-7-8-10-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t14-,16-,17-,18-/m0/s1

Standard InChI Key:  CRUTXKSXIUCGGL-DKIMLUQUSA-N

Alternative Forms

1. Parent:

   

   ALA2373049

   Ac-Ile-Leu-Lys-al

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

Calculated Properties

Molecular Weight: 398.55

Molecular Weight (Monoisotopic): 398.2893

AlogP: 0.88

#Rotatable Bonds: 14

Polar Surface Area: 130.39

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 10.00

CX LogP: 0.46

CX LogD: -2.01

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: 0.61

References

1. McConnell RM, York JL, Frizzell D, Ezell C..  (1993)  Inhibition studies of some serine and thiol proteinases by new leupeptin analogues.,  36  (8): [PMID:8478905] [10.1021/jm00060a016]

Source

Source(1):

• Scientific Literature