4-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-isopropylbenzoic acid

ID: ALA4129130

Chembl Id: CHEMBL4129130

PubChem CID: 145961794

Max Phase: Preclinical

Molecular Formula: C18H15N3O2

Molecular Weight: 305.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(-c2c[nH]c3nc(C#N)ccc23)ccc1C(=O)O

Standard InChI:  InChI=1S/C18H15N3O2/c1-10(2)15-7-11(3-5-14(15)18(22)23)16-9-20-17-13(16)6-4-12(8-19)21-17/h3-7,9-10H,1-2H3,(H,20,21)(H,22,23)

Standard InChI Key:  UXYDEXUUVLXZDU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4129130

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Associated Targets(Human)

CAMKK2 Tchem CaM-kinase kinase beta (1281 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Camkk2 Calcium/calmodulin-dependent protein kinase kinase 2 (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 305.34Molecular Weight (Monoisotopic): 305.1164AlogP: 3.92#Rotatable Bonds: 3
Polar Surface Area: 89.77Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.83CX Basic pKa: CX LogP: 4.01CX LogD: 0.76
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.77Np Likeness Score: -0.35

References

1. Price DJ, Drewry DH, Schaller LT, Thompson BD, Reid PR, Maloney PR, Liang X, Banker P, Buckholz RG, Selley PK, McDonald OB, Smith JL, Shearer TW, Cox RF, Williams SP, Reid RA, Tacconi S, Faggioni F, Piubelli C, Sartori I, Tessari M, Wang TY..  (2018)  An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.,  28  (10): [PMID:29653895] [10.1016/j.bmcl.2018.03.034]

Source