2-(2-Acetylamino-3-phenyl-propionylamino)-N-(1-formyl-4-guanidino-butyl)-3-methyl-butyramide

ID: ALA2373041

Chembl Id: CHEMBL2373041

PubChem CID: 10253001

Max Phase: Preclinical

Molecular Formula: C22H34N6O4

Molecular Weight: 446.55

Molecule Type: Protein

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H34N6O4/c1-14(2)19(21(32)27-17(13-29)10-7-11-25-22(23)24)28-20(31)18(26-15(3)30)12-16-8-5-4-6-9-16/h4-6,8-9,13-14,17-19H,7,10-12H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)(H4,23,24,25)/t17-,18-,19-/m0/s1

Standard InChI Key:  RMRDWWFGHSBDRE-FHWLQOOXSA-N

Alternative Forms

1. Parent:

   

   ALA2373041

   2-(2-Acetylamino-3-phenyl-propionylamino)-N-(1-formyl-4-guanidino-butyl)-3-methyl-butyramide

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: 446.55

Molecular Weight (Monoisotopic): 446.2642

AlogP: -0.39

#Rotatable Bonds: 13

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: 12.18

CX Basic pKa: 11.23

CX LogP: -0.67

CX LogD: -2.81

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.12

Np Likeness Score: 0.63

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