(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)((1-(3-chlorobenzyl)azetidin-3-yl)methyl)amino)butanoic acid

ID: ALA4637676

Chembl Id: CHEMBL4637676

PubChem CID: 146672972

Max Phase: Preclinical

Molecular Formula: C25H33ClN8O5

Molecular Weight: 561.04

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3cccc(Cl)c3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1

Standard InChI Key:  XCVJSTZYHUNTCU-XCPBYIKRSA-N

Alternative Forms

  1. Parent:

    ALA4637676

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Associated Targets(Human)

WDR5 Tchem MLL1-ASH2L/RbBP5/WDR5/DPY30 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 561.04Molecular Weight (Monoisotopic): 560.2262AlogP: -0.08#Rotatable Bonds: 11
Polar Surface Area: 189.11Molecular Species: ZWITTERIONHBA: 12HBD: 5
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.71CX Basic pKa: 9.19CX LogP: -2.66CX LogD: -2.84
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.21Np Likeness Score: -0.13

References

1. Chern TR, Liu L, Petrunak E, Stuckey JA, Wang M, Bernard D, Zhou H, Lee S, Dou Y, Wang S..  (2020)  Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.,  11  (6): [PMID:32551023] [10.1021/acsmedchemlett.0c00229]

Source