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2-amino-4-({2-[(3,5-dimethoxyphenyl)amino]ethyl}amino)pyridine-3-carbonitrile

ID: ALA5279009

Chembl Id: CHEMBL5279009

Max Phase: Preclinical

Molecular Formula: C16H19N5O2

Molecular Weight: 313.36

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NCCNc2ccnc(N)c2C#N)cc(OC)c1

Standard InChI:  InChI=1S/C16H19N5O2/c1-22-12-7-11(8-13(9-12)23-2)19-5-6-20-15-3-4-21-16(18)14(15)10-17/h3-4,7-9,19H,5-6H2,1-2H3,(H3,18,20,21)

Standard InChI Key:  VMVLCQRGDMPLOD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5279009

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Associated Targets(Human)

PRKACB Tchem cAMP-dependent protein kinase (PKA) (929 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 313.36Molecular Weight (Monoisotopic): 313.1539AlogP: 2.08#Rotatable Bonds: 7
Polar Surface Area: 105.22Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.83CX LogP: 0.81CX LogD: 0.71
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.67Np Likeness Score: -1.11

References

1. Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S..  (2022)  Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.,  65  (23.0): [PMID:36069712] [10.1021/acs.jmedchem.2c00813]

Source