(3S,7S,13S,14R,E)-3-((1H-Indol-3-yl)methyl)-13-methyl-14-phenyl-7-(4-(trifluoromethyl)phenyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione

ID: ALA4514209

Chembl Id: CHEMBL4514209

PubChem CID: 155539397

Max Phase: Preclinical

Molecular Formula: C34H33F3N4O3

Molecular Weight: 602.66

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1/C=C/CC(=O)N[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C34H33F3N4O3/c1-21-8-7-13-30(42)39-28(22-14-16-25(17-15-22)34(35,36)37)19-31(43)40-29(18-24-20-38-27-12-6-5-11-26(24)27)33(44)41-32(21)23-9-3-2-4-10-23/h2-12,14-17,20-21,28-29,32,38H,13,18-19H2,1H3,(H,39,42)(H,40,43)(H,41,44)/b8-7+/t21-,28-,29-,32+/m0/s1

Standard InChI Key:  AZMYLSMWWGFLNW-ATZCZCKNSA-N

Alternative Forms

  1. Parent:

    ALA4514209

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Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 602.66Molecular Weight (Monoisotopic): 602.2505AlogP: 5.92#Rotatable Bonds: 4
Polar Surface Area: 103.09Molecular Species: NEUTRALHBA: 3HBD: 4
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.16CX Basic pKa: CX LogP: 5.11CX LogD: 5.11
Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.22Np Likeness Score: 0.51

References

1. Trilles R, Beglov D, Chen Q, He H, Wireman R, Reed A, Chennamadhavuni S, Panek JS, Brown LE, Vajda S, Porco JA, Kelley MR, Georgiadis MM..  (2019)  Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.,  62  (4): [PMID:30653918] [10.1021/acs.jmedchem.8b01529]

Source