5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-(1H-indol-6-yl)thiophene-2-carboxamide

ID: ALA4859939

Chembl Id: CHEMBL4859939

PubChem CID: 164614300

Max Phase: Preclinical

Molecular Formula: C19H18N4OS

Molecular Weight: 350.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc4cc[nH]c4c3)s2)n1

Standard InChI:  InChI=1S/C19H18N4OS/c1-12-9-13(2)23(22-12)11-16-5-6-18(25-16)19(24)21-15-4-3-14-7-8-20-17(14)10-15/h3-10,20H,11H2,1-2H3,(H,21,24)

Standard InChI Key:  PRFJJGGCIIQYNS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4859939

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Associated Targets(Human)

HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Grin2a Glutamate NMDA receptor (82 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L929 (3802 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: 350.45Molecular Weight (Monoisotopic): 350.1201AlogP: 4.34#Rotatable Bonds: 4
Polar Surface Area: 62.71Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.38CX LogP: 3.69CX LogD: 3.69
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.57Np Likeness Score: -2.43

References

1. Li Z, Cai G, Fang F, Li W, Fan M, Lian J, Qiu Y, Xu X, Lv X, Li Y, Zheng R, Wang Y, Li Z, Zhang G, Liu Z, Huang Z, Zhang L..  (2021)  Discovery of Novel and Potent N-Methyl-d-aspartate Receptor Positive Allosteric Modulators with Antidepressant-like Activity in Rodent Models.,  64  (9.0): [PMID:33934604] [10.1021/acs.jmedchem.0c02018]

Source