(2S)-6-amino-2-[[(1R)-1-(cyclohexylmethyl)-2-oxo-2-[(+)-(4,7,7-trimethylnorbornan-2-yl)amino]ethyl]carbamoylamino]hexanoic acid

ID: ALA3577425

Chembl Id: CHEMBL3577425

PubChem CID: 122177723

Max Phase: Preclinical

Molecular Formula: C26H46N4O4

Molecular Weight: 478.68

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C

Standard InChI:  InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)16-21(18)28-22(31)20(15-17-9-5-4-6-10-17)30-24(34)29-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18?,19-,20+,21?,26?/m0/s1

Standard InChI Key:  MARJTHQRTDYWGB-HPIYHLJDSA-N

Alternative Forms

  1. Parent:

    ALA3577425

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  2. Alternative Forms:

    ALA3577425

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Associated Targets(Human)

CPB1 Tchem Carboxypeptidase B (100 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPB2 Tchem Carboxypeptidase B2 isoform A (351 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 478.68Molecular Weight (Monoisotopic): 478.3519AlogP: 3.54#Rotatable Bonds: 11
Polar Surface Area: 133.55Molecular Species: ZWITTERIONHBA: 4HBD: 5
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.60CX Basic pKa: 10.21CX LogP: 0.75CX LogD: 0.75
Aromatic Rings: Heavy Atoms: 34QED Weighted: 0.29Np Likeness Score: 0.65

References

1. Halland N, Brönstrup M, Czech J, Czechtizky W, Evers A, Follmann M, Kohlmann M, Schiell M, Kurz M, Schreuder HA, Kallus C..  (2015)  Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa) from Natural Product Anabaenopeptin.,  58  (11): [PMID:25990761] [10.1021/jm501840b]

Source