2-Acetylamino-4-methyl-pentanoic acid [1-(5-amino-1-formyl-pentylcarbamoyl)-2-phenyl-ethyl]-amide

ID: ALA2373042

Chembl Id: CHEMBL2373042

PubChem CID: 10048449

Max Phase: Preclinical

Molecular Formula: C23H36N4O4

Molecular Weight: 432.57

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN

Standard InChI:  InChI=1S/C23H36N4O4/c1-16(2)13-20(25-17(3)29)23(31)27-21(14-18-9-5-4-6-10-18)22(30)26-19(15-28)11-7-8-12-24/h4-6,9-10,15-16,19-21H,7-8,11-14,24H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1

Standard InChI Key:  JPIMLZCWAAGDGU-ACRUOGEOSA-N

Alternative Forms

1. Parent:

   

   ALA2373042

   Ac-Leu-Phe-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: 432.57

Molecular Weight (Monoisotopic): 432.2737

AlogP: 1.08

#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: 12.37

CX Basic pKa: 10.00

CX LogP: 0.79

CX LogD: -1.68

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: 0.48

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