2-{2-[2-(2-{2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-3-phenyl-propionylamino}-5-guanidino-pentanoylamino)-3-hydroxy-propionylamino]-3-methyl-butyrylamino}-pentanedioic acid diamide

ID: ALA104915

Cas Number: 97145-43-2

PubChem CID: 126179

Product Number: K338116, Order Now?

Max Phase: Preclinical

Molecular Formula: C35H55N11O9

Molecular Weight: 773.89

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/t22-,23-,24-,25-,26-,28-/m0/s1

Standard InChI Key:  OOZYLOMMGMLDHT-BIVGDOEESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA104915

   KKI 5

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: 773.89

Molecular Weight (Monoisotopic): 773.4184

AlogP: -3.88

#Rotatable Bonds: 22

Polar Surface Area: 336.62

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 10.75

CX LogP: -4.89

CX LogD: -6.98

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: 0.08

References

1. Deshpande MS, Burton J..  (1992)  Mapping the binding site of tissue kallikrein: preparation and testing of all possible substrate analog inhibitors homologous with the sequence of kininogen between Ser386 and Gln392.,  35  (17): [PMID:1507198] [10.1021/jm00095a002]

Source

Source(1):

• Scientific Literature