2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl-4-guanidino-butylcarbamoyl)-2-methyl-propyl]-amide

ID: ALA2373061

Chembl Id: CHEMBL2373061

PubChem CID: 10386993

Max Phase: Preclinical

Molecular Formula: C19H36N6O4

Molecular Weight: 412.54

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)CCCN=C(N)N)C(C)C

Standard InChI:  InChI=1S/C19H36N6O4/c1-11(2)9-15(23-13(5)27)17(28)25-16(12(3)4)18(29)24-14(10-26)7-6-8-22-19(20)21/h10-12,14-16H,6-9H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22)/t14-,15-,16-/m0/s1

Standard InChI Key:  SEQYPUIPGIGBNQ-JYJNAYRXSA-N

Alternative Forms

1. Parent:

   

   ALA2373061

   2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl-4-guanidino-butylcarbamoyl)-2-methyl-propyl]-amide

Molecule Features

Natural Product: Yes

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: 412.54

Molecular Weight (Monoisotopic): 412.2798

AlogP: -0.58

#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: 12.28

CX Basic pKa: 11.24

CX LogP: -1.04

CX LogD: -3.21

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.12

Np Likeness Score: 0.80

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