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

ID: ALA2373045

Chembl Id: CHEMBL2373045

Cas Number: 147600-40-6

PubChem CID: 7408462

Max Phase: Preclinical

Molecular Formula: C19H36N4O4

Molecular Weight: 384.52

Molecule Type: Protein

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H36N4O4/c1-12(2)10-16(21-14(5)25)18(26)23-17(13(3)4)19(27)22-15(11-24)8-6-7-9-20/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,27)(H,23,26)/t15-,16-,17-/m0/s1

Standard InChI Key:  OTTJZKCAGFGFNW-ULQDDVLXSA-N

Alternative Forms

1. Parent:

   

   ALA2373045

   AC-Leu-val-lys-aldehyde

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: 384.52

Molecular Weight (Monoisotopic): 384.2737

AlogP: 0.49

#Rotatable Bonds: 13

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: 12.43

CX Basic pKa: 10.00

CX LogP: 0.02

CX LogD: -2.45

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: 0.62

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