N-((5S,7R)-5,7-dimethyl-3-(5-(trifluoromethyl)benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2-methoxyethylamino)propanamide

ID: ALA4513997

PubChem CID: 155539114

Max Phase: Preclinical

Molecular Formula: C23H27F3N4O2S2

Molecular Weight: 512.62

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@H](C)N[C@@H]2C

Standard InChI:  InChI=1S/C23H27F3N4O2S2/c1-12-10-15-19(21-29-16-11-14(23(24,25)26)4-5-17(16)33-21)22(34-20(15)13(2)28-12)30-18(31)6-7-27-8-9-32-3/h4-5,11-13,27-28H,6-10H2,1-3H3,(H,30,31)/t12-,13+/m0/s1

Standard InChI Key:  JYJYKJLZNDQJAD-QWHCGFSZSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4513997

    ---

Associated Targets(Human)

MYC Tchem Myc proto-oncogene protein (1178 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H2171 (837 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: 512.62Molecular Weight (Monoisotopic): 512.1528AlogP: 5.20#Rotatable Bonds: 8
Polar Surface Area: 75.28Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.51CX Basic pKa: 9.16CX LogP: 4.28CX LogD: 1.60
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: -1.25

References

1.  (2018)  Compounds for the modulation of myc activity, 

Source