(S)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((S)-1-((S)-1-((2S,3S)-1-((S)-2-((S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide

ID: ALA4210431

PubChem CID: 145965932

Max Phase: Preclinical

Molecular Formula: C40H70N8O9

Molecular Weight: 807.05

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C

Standard InChI: InChI=1S/C40H70N8O9/c1-12-25(8)33(40(57)48-18-14-15-30(48)35(52)42-27(19-22(2)3)38(55)46(10)11)45-34(51)29(21-49)43-37(54)32(24(6)7)44-36(53)31-16-13-17-47(31)39(56)28(20-23(4)5)41-26(9)50/h22-25,27-33,49H,12-21H2,1-11H3,(H,41,50)(H,42,52)(H,43,54)(H,44,53)(H,45,51)/t25-,27-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key: JRIVTLCAZKSBNE-XSTSSERXSA-N

Molfile:

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M  END

Associated Targets(Human)

MLLT3 Tchem Protein AF-9 (111 Activities)

Discover Target: MLLT3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MLLT1 Tchem Protein ENL (186 Activities)

Discover Target: MLLT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 807.05	Molecular Weight (Monoisotopic): 806.5266	AlogP: 0.29	#Rotatable Bonds: 20
Polar Surface Area: 226.66	Molecular Species: NEUTRAL	HBA: 9	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.63	CX Basic pKa: ┄	CX LogP: -0.11	CX LogD: -0.11
Aromatic Rings: ┄	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -0.15

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]
2. Yuan Y, Du L, Tan R, Yu Y, Jiang J, Yao A, Luo J, Tang R, Xiao Y, Sun H.. (2022) Design, Synthesis, and Biological Evaluations of DOT1L Peptide Mimetics Targeting the Protein-Protein Interactions between DOT1L and MLL-AF9/MLL-ENL., 65 (11.0): [PMID:35612819] [10.1021/acs.jmedchem.2c00083]

(S)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((S)-1-((S)-1-((2S,3S)-1-((S)-2-((S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source