6,7-Bis(2-methoxyethoxy)-4-(p-tolylthioquinazoline

ID: ALA4876349

PubChem CID: 164628870

Max Phase: Preclinical

Molecular Formula: C21H24N2O4S

Molecular Weight: 400.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COCCOc1cc2ncnc(Sc3ccc(C)cc3)c2cc1OCCOC

Standard InChI:  InChI=1S/C21H24N2O4S/c1-15-4-6-16(7-5-15)28-21-17-12-19(26-10-8-24-2)20(27-11-9-25-3)13-18(17)22-14-23-21/h4-7,12-14H,8-11H2,1-3H3

Standard InChI Key:  HOJFTZHMMDTMPP-UHFFFAOYSA-N

Molfile:  

 
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    7.6374  -12.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424  -12.5219    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:

    ALA4876349

    ---

Associated Targets(Human)

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 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: 400.50Molecular Weight (Monoisotopic): 400.1457AlogP: 4.14#Rotatable Bonds: 10
Polar Surface Area: 62.70Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.44CX LogP: 4.31CX LogD: 4.31
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.37Np Likeness Score: -1.07

References

1. Li Z, Qin T, Li Z, Zhao X, Zhang X, Zhao T, Yang N, Miao J, Ma J, Zhang Z..  (2021)  Discovery of quinazoline derivatives as a novel class of potent and in vivo efficacious LSD1 inhibitors by drug repurposing.,  225  [PMID:34416665] [10.1016/j.ejmech.2021.113778]

Source