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1-(4-Carbamoyl-2-{[1-(2-{4-carbamoyl-2-[(9,10-dioxo-9,10-dihydro-phenanthrene-3-carbonyl)-amino]-butyrylamino}-4-carboxy-butyryl)-pyrrolidine-2-carbonyl]-amino}-butyryl)-pyrrolidine-2-carboxylic acid ID: ALA2372886
PubChem CID: 10629318
Max Phase: Preclinical
Molecular Formula: C40H45N7O13
Molecular Weight: 831.84
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C40H45N7O13/c41-30(48)14-11-25(43-35(54)20-9-10-23-24(19-20)21-5-1-2-6-22(21)33(52)34(23)53)36(55)44-27(13-16-32(50)51)38(57)46-17-3-7-28(46)37(56)45-26(12-15-31(42)49)39(58)47-18-4-8-29(47)40(59)60/h1-2,5-6,9-10,19,25-29H,3-4,7-8,11-18H2,(H2,41,48)(H2,42,49)(H,43,54)(H,44,55)(H,45,56)(H,50,51)(H,59,60)/t25-,26-,27-,28-,29-/m0/s1
Standard InChI Key: RCRGUQQGOSMPKF-ZIUUJSQJSA-N
Molfile:
RDKit 2D
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12 1 1 0
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 831.84Molecular Weight (Monoisotopic): 831.3075AlogP: -0.74#Rotatable Bonds: 18Polar Surface Area: 322.84Molecular Species: ACIDHBA: 11HBD: 7#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 9#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.48CX Basic pKa: ┄CX LogP: -2.23CX LogD: -8.71Aromatic Rings: 2Heavy Atoms: 60QED Weighted: 0.09Np Likeness Score: -0.14
References 1. Urbanek RA, Suchard SJ, Steelman GB, Knappenberger KS, Sygowski LA, Veale CA, Chapdelaine MJ.. (2001) Potent reversible inhibitors of the protein tyrosine phosphatase CD45., 44 (11): [PMID:11356112 ] [10.1021/jm000447i ]
