(S)-N-((S)-1-(((S)-1-(((S)-3-Cyclopentyl-1-oxo-1-(((S)-1-(7-phenyl-1H-benzo[d]imidazol-2-yl)ethyl)amino)propan-2-yl)amino)-3-(methylamino)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

ID: ALA5198951

PubChem CID: 164516859

Max Phase: Preclinical

Molecular Formula: C43H62N8O5

Molecular Weight: 771.02

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1

Standard InChI: InChI=1S/C43H62N8O5/c1-26(2)21-22-36(52)51-23-13-20-35(51)42(55)50-37(27(3)4)43(56)48-34(25-44-6)41(54)47-33(24-29-14-10-11-15-29)40(53)45-28(5)39-46-32-19-12-18-31(38(32)49-39)30-16-8-7-9-17-30/h7-9,12,16-19,26-29,33-35,37,44H,10-11,13-15,20-25H2,1-6H3,(H,45,53)(H,46,49)(H,47,54)(H,48,56)(H,50,55)/t28-,33-,34-,35-,37-/m0/s1

Standard InChI Key: IUJXGKCRDZTFSX-BJPBVECGSA-N

Molfile:

 
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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

MOLM-13 (2241 Activities)

Explore this target

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

KOPN-8 (317 Activities)

Explore this target

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

RS4-11 (1012 Activities)

Explore this target

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

MV4-11 (7307 Activities)

Explore this target

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

K562 (73714 Activities)

Explore this target

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 771.02	Molecular Weight (Monoisotopic): 770.4843	AlogP: 4.74	#Rotatable Bonds: 18
Polar Surface Area: 177.42	Molecular Species: BASE	HBA: 7	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.98	CX Basic pKa: 8.82	CX LogP: 4.34	CX LogD: 2.90
Aromatic Rings: 3	Heavy Atoms: 56	QED Weighted: 0.11	Np Likeness Score: -0.39

References

1. 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)-N-((S)-1-(((S)-1-(((S)-3-Cyclopentyl-1-oxo-1-(((S)-1-(7-phenyl-1H-benzo[d]imidazol-2-yl)ethyl)amino)propan-2-yl)amino)-3-(methylamino)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source