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(S)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((2S,3S)-1-((S)-1-((S)-1-((S)-2-((S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide ID: ALA4217790
PubChem CID: 145974980
Max Phase: Preclinical
Molecular Formula: C41H72N8O9
Molecular Weight: 821.07
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
Standard InChI: InChI=1S/C41H72N8O9/c1-12-26(8)34(46-37(54)33-16-14-18-49(33)40(57)29(20-24(4)5)42-27(9)51)38(55)45-31(22-50)35(52)43-30(21-25(6)7)41(58)48-17-13-15-32(48)36(53)44-28(19-23(2)3)39(56)47(10)11/h23-26,28-34,50H,12-22H2,1-11H3,(H,42,51)(H,43,52)(H,44,53)(H,45,55)(H,46,54)/t26-,28-,29-,30-,31-,32-,33-,34-/m0/s1
Standard InChI Key: SPTCXADWLRFUFK-KQBMMHAASA-N
Molfile:
RDKit 2D
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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: 821.07Molecular Weight (Monoisotopic): 820.5422AlogP: 0.68#Rotatable Bonds: 21Polar Surface Area: 226.66Molecular Species: NEUTRALHBA: 9HBD: 6#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.64CX Basic pKa: ┄CX LogP: 0.25CX LogD: 0.25Aromatic Rings: ┄Heavy Atoms: 58QED Weighted: 0.10Np Likeness Score: -0.19
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 ]
