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

ID: ALA4635424

Chembl Id: CHEMBL4635424

PubChem CID: 156014483

Max Phase: Preclinical

Molecular Formula: C25H40N8O5

Molecular Weight: 532.65

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)C2CN(CCCC3CCCC3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H40N8O5/c26-17(25(36)37)7-9-32(16-10-31(11-16)8-3-6-15-4-1-2-5-15)12-18-20(34)21(35)24(38-18)33-14-30-19-22(27)28-13-29-23(19)33/h13-18,20-21,24,34-35H,1-12,26H2,(H,36,37)(H2,27,28,29)/t17-,18+,20+,21+,24+/m0/s1

Standard InChI Key:  RNNUHFXCYYPDIF-XCPBYIKRSA-N

Alternative Forms

  1. Parent:

    ALA4635424

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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: 532.65Molecular Weight (Monoisotopic): 532.3122AlogP: -0.21#Rotatable Bonds: 12
Polar Surface Area: 189.11Molecular Species: ZWITTERIONHBA: 12HBD: 5
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.97CX Basic pKa: 9.19CX LogP: -2.53CX LogD: -2.84
Aromatic Rings: 2Heavy Atoms: 38QED Weighted: 0.24Np Likeness Score: 0.33

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