SID24708089

ID: ALA1604348

PubChem CID: 16066597

Max Phase: Preclinical

Molecular Formula: C28H49N5O7

Molecular Weight: 567.73

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN(C)[C@@H](COC(C)(C)C)c1nnc([C@H](CC(=O)OC(C)(C)C)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1

Standard InChI:  InChI=1S/C28H49N5O7/c1-26(2,3)37-17-20(32(10)11)24-31-30-23(38-24)19(16-21(34)39-27(4,5)6)29-22(35)18-12-14-33(15-13-18)25(36)40-28(7,8)9/h18-20H,12-17H2,1-11H3,(H,29,35)/t19-,20-/m0/s1

Standard InChI Key:  GJLUATSDISJLDY-PMACEKPBSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA1604348

    JL-Mono-S'D

Associated Targets(Human)

EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 567.73Molecular Weight (Monoisotopic): 567.3632AlogP: 4.02#Rotatable Bonds: 9
Polar Surface Area: 136.33Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.33CX Basic pKa: 6.07CX LogP: 1.72CX LogD: 1.70
Aromatic Rings: 1Heavy Atoms: 40QED Weighted: 0.44Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

Source

Source(1):