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(S)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((S)-1-((S)-3-amino-1-((S)-3-cyclopentyl-1-((S)-2-(1-isopropyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide ID: ALA4216170
PubChem CID: 145971866
Max Phase: Preclinical
Molecular Formula: C45H69N9O6
Molecular Weight: 832.10
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1C(C)C)C(C)C
Standard InChI: InChI=1S/C45H69N9O6/c1-27(2)23-33(47-30(7)55)44(59)53-22-14-20-38(53)42(57)51-39(28(3)4)43(58)50-35(25-46)41(56)49-34(24-31-15-11-12-16-31)45(60)52-21-13-19-37(52)40-48-36(26-54(40)29(5)6)32-17-9-8-10-18-32/h8-10,17-18,26-29,31,33-35,37-39H,11-16,19-25,46H2,1-7H3,(H,47,55)(H,49,56)(H,50,58)(H,51,57)/t33-,34-,35-,37-,38-,39-/m0/s1
Standard InChI Key: KQZVAZQBTCAOFN-NCDLOLNQSA-N
Molfile:
RDKit 2D
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32.1872 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31.1134 -3.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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29.5657 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0574 -2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2353 -3.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 8 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: 832.10Molecular Weight (Monoisotopic): 831.5371AlogP: 3.99#Rotatable Bonds: 18Polar Surface Area: 200.86Molecular Species: NEUTRALHBA: 9HBD: 5#RO5 Violations: 1HBA (Lipinski): 15HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.84CX Basic pKa: 8.09CX LogP: 3.00CX LogD: 2.23Aromatic Rings: 2Heavy Atoms: 60QED Weighted: 0.15Np Likeness Score: -0.39
References 1. Du L, Grigsby SM, Yao A, Chang Y, Johnson G, Sun H, Nikolovska-Coleska Z.. (2018) Peptidomimetics for Targeting Protein-Protein Interactions between DOT1L and MLL Oncofusion Proteins AF9 and ENL., 9 (9): [PMID:30258537 ] [10.1021/acsmedchemlett.8b00175 ]
