6-hydroxy-N-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)nicotinamide

ID: ALA4452597

Chembl Id: CHEMBL4452597

PubChem CID: 155523143

Max Phase: Preclinical

Molecular Formula: C13H9N5O2S

Molecular Weight: 299.31

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(O)nc1

Standard InChI:  InChI=1S/C13H9N5O2S/c19-10-2-1-9(7-15-10)11(20)16-13-18-17-12(21-13)8-3-5-14-6-4-8/h1-7H,(H,15,19)(H,16,18,20)

Standard InChI Key:  KFLMJFQTRRKNRR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4452597

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Associated Targets(Human)

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3B Tbio DNA dC->dU-editing enzyme APOBEC-3B (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 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: 299.31Molecular Weight (Monoisotopic): 299.0477AlogP: 1.95#Rotatable Bonds: 3
Polar Surface Area: 100.89Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.84CX Basic pKa: 3.00CX LogP: 1.40CX LogD: 1.28
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.77Np Likeness Score: -2.24

References

1.  (2015)  Small molecule inhibitors of apobec3g and apobec3b, 

Source