1-Cyclohexyl-N-((1-(3'-methoxybiphenyl-3-yl)-1H-indol-3-yl)methyl)methanamine

ID: ALA4087727

PubChem CID: 137642056

Max Phase: Preclinical

Molecular Formula: C29H32N2O

Molecular Weight: 424.59

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cccc(-n3cc(CNCC4CCCCC4)c4ccccc43)c2)c1

Standard InChI:  InChI=1S/C29H32N2O/c1-32-27-14-8-12-24(18-27)23-11-7-13-26(17-23)31-21-25(28-15-5-6-16-29(28)31)20-30-19-22-9-3-2-4-10-22/h5-8,11-18,21-22,30H,2-4,9-10,19-20H2,1H3

Standard InChI Key:  GEQDTPHGUQIIBC-UHFFFAOYSA-N

Molfile:  

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   31.3065   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4087727

    ---

Associated Targets(Human)

WNK1 Tchem Serine/threonine-protein kinase WNK1 (297 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: 424.59Molecular Weight (Monoisotopic): 424.2515AlogP: 6.98#Rotatable Bonds: 7
Polar Surface Area: 26.19Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.93CX LogP: 7.12CX LogD: 4.66
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.35Np Likeness Score: -0.76

References

1. Yamada K, Levell J, Yoon T, Kohls D, Yowe D, Rigel DF, Imase H, Yuan J, Yasoshima K, DiPetrillo K, Monovich L, Xu L, Zhu M, Kato M, Jain M, Idamakanti N, Taslimi P, Kawanami T, Argikar UA, Kunjathoor V, Xie X, Yagi YI, Iwaki Y, Robinson Z, Park HM..  (2017)  Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.,  60  (16): [PMID:28771350] [10.1021/acs.jmedchem.7b00708]

Source