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(S)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((2S,3S)-1-((S)-3-amino-1-((S)-3-cyclopentyl-1-((S)-2-((S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-3-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide ID: ALA4216416
PubChem CID: 145974912
Max Phase: Preclinical
Molecular Formula: C43H75N9O8
Molecular Weight: 846.13
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](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
Standard InChI: InChI=1S/C43H75N9O8/c1-10-27(6)36(49-39(56)35-18-14-20-52(35)42(59)31(22-26(4)5)45-28(7)53)40(57)48-33(24-44)37(54)46-32(23-29-15-11-12-16-29)43(60)51-19-13-17-34(51)38(55)47-30(21-25(2)3)41(58)50(8)9/h25-27,29-36H,10-24,44H2,1-9H3,(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,49,56)/t27-,30-,31-,32-,33-,34-,35-,36-/m0/s1
Standard InChI Key: OZMVXMXDHRNIGU-YADAZJFLSA-N
Molfile:
RDKit 2D
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9.2964 -6.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.5649 -9.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4575 -7.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6902 -6.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.1240 -5.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3566 -4.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7905 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4697 -7.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 -8.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 -9.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9359 -9.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1656 -4.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0582 -6.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7266 -5.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8246 -7.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9844 -8.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9616 -9.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5215 -9.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7825 -9.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2147 -9.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4121 -10.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0
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16 19 1 0
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28 30 1 0
33 37 1 0
2 1 1 6
2 4 1 0
4 3 2 0
2 5 1 0
6 7 1 0
7 9 1 1
9 8 2 0
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17 54 1 0
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29 56 1 0
56 57 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: 846.13Molecular Weight (Monoisotopic): 845.5739AlogP: 1.18#Rotatable Bonds: 21Polar Surface Area: 232.45Molecular Species: NEUTRALHBA: 9HBD: 6#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 7#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.74CX Basic pKa: 8.09CX LogP: 0.57CX LogD: -0.20Aromatic Rings: ┄Heavy Atoms: 60QED Weighted: 0.10Np Likeness Score: -0.20
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 ]
