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

ID: ALA2373064

Chembl Id: CHEMBL2373064

PubChem CID: 10050676

Max Phase: Preclinical

Molecular Formula: C23H36N6O5

Molecular Weight: 476.58

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCN=C(N)N

Standard InChI:  InChI=1S/C23H36N6O5/c1-14(2)11-19(27-15(3)31)22(34)29-20(12-16-6-8-18(32)9-7-16)21(33)28-17(13-30)5-4-10-26-23(24)25/h6-9,13-14,17,19-20,32H,4-5,10-12H2,1-3H3,(H,27,31)(H,28,33)(H,29,34)(H4,24,25,26)/t17-,19-,20-/m0/s1

Standard InChI Key:  WBCDJYUJONNYJF-IHPCNDPISA-N

Alternative Forms

1. Parent:

   

   ALA2373064

   Ac-Leu-Tyr-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: 476.58

Molecular Weight (Monoisotopic): 476.2747

AlogP: -0.29

#Rotatable Bonds: 14

Polar Surface Area: 189.00

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.49

CX Basic pKa: 11.27

CX LogP: -0.83

CX LogD: -2.48

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.09

Np Likeness Score: 0.82

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