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N-(6-(1-morpholinopropan-2-yl)-3-(thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide

ID: ALA4532423

PubChem CID: 124108347

Max Phase: Preclinical

Molecular Formula: C22H27N5O2S2

Molecular Weight: 457.63

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)CN1CCOCC1)C2

Standard InChI:  InChI=1S/C22H27N5O2S2/c1-14(12-26-7-9-29-10-8-26)27-6-4-16-19(13-27)31-21(24-15(2)28)20(16)22-25-17-11-23-5-3-18(17)30-22/h3,5,11,14H,4,6-10,12-13H2,1-2H3,(H,24,28)

Standard InChI Key:  TWBKQBNBHMVXIA-UHFFFAOYSA-N

Molfile:  

 
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    7.8040  -10.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058  -10.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4532423

    ---

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 457.63Molecular Weight (Monoisotopic): 457.1606AlogP: 3.46#Rotatable Bonds: 5
Polar Surface Area: 70.59Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.57CX Basic pKa: 7.38CX LogP: 2.44CX LogD: 2.14
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.63Np Likeness Score: -2.02

References

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

Source