2-(2-Acetylamino-3-phenyl-propionylamino)-4-methyl-pentanoic acid (1-formyl-4-guanidino-butyl)-amide

ID: ALA2373060

Chembl Id: CHEMBL2373060

PubChem CID: 10411941

Max Phase: Preclinical

Molecular Formula: C23H36N6O4

Molecular Weight: 460.58

Molecule Type: Protein

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H36N6O4/c1-15(2)12-19(21(32)28-18(14-30)10-7-11-26-23(24)25)29-22(33)20(27-16(3)31)13-17-8-5-4-6-9-17/h4-6,8-9,14-15,18-20H,7,10-13H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/t18-,19-,20-/m0/s1

Standard InChI Key:  ZBVOKNNZQMOXNA-UFYCRDLUSA-N

Alternative Forms

1. Parent:

   

   ALA2373060

   Ac-Phe-Leu-Arg-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: 460.58

Molecular Weight (Monoisotopic): 460.2798

AlogP: 0.00

#Rotatable Bonds: 14

Polar Surface Area: 168.77

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.24

CX Basic pKa: 11.26

CX LogP: -0.29

CX LogD: -2.45

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.11

Np Likeness Score: 0.65

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