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N-[(1S)-5-Amino-1-cyano-pentyl]-2-[(1R)-1-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-3-methyl-benzimidazole-5-carboxamide

ID: ALA3800020

PubChem CID: 127045985

Max Phase: Preclinical

Molecular Formula: C32H33N7O4

Molecular Weight: 579.66

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O

Standard InChI:  InChI=1S/C32H33N7O4/c1-21(30-36-27-16-11-22(18-28(27)37(30)2)31(41)35-23(19-34)8-6-7-17-33)39-29(40)20-38(32(39)42)24-12-14-26(15-13-24)43-25-9-4-3-5-10-25/h3-5,9-16,18,21,23H,6-8,17,20,33H2,1-2H3,(H,35,41)/t21-,23+/m1/s1

Standard InChI Key:  GSNODOXBWCXQGR-GGAORHGYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3800020

    ---

Associated Targets(Human)

PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLG Tclin Plasminogen (2339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 579.66Molecular Weight (Monoisotopic): 579.2594AlogP: 4.65#Rotatable Bonds: 11
Polar Surface Area: 146.58Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.33CX Basic pKa: 10.20CX LogP: 3.08CX LogD: 0.47
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.19Np Likeness Score: -0.96

References

1. Teno N, Gohda K, Yamashita Y, Otsubo T, Yamaguchi M, Wanaka K, Tsuda Y..  (2016)  Plasmin inhibitors with hydrophobic amino acid-based linker between hydantoin moiety and benzimidazole scaffold enhance inhibitory activity.,  26  (9): [PMID:27009905] [10.1016/j.bmcl.2016.03.047]

Source