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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:
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:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
33.0487 -7.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4636 -5.8428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.7972 -6.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1302 -6.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8726 -7.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4216 -7.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2283 -7.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4831 -6.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9324 -6.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4624 -5.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1750 -4.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1741 -3.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4614 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7439 -3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7483 -4.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5659 -7.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7446 -7.6961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.2576 -8.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4363 -8.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1056 -7.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2880 -7.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7975 -8.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1304 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9540 -8.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0300 -3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0272 -2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3102 -2.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5956 -2.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6024 -3.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3200 -3.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3065 -1.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0203 -0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
4 2 1 0
2 3 1 0
3 1 2 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
2 10 1 0
1 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 24 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 1 0
14 25 1 0
27 31 1 0
31 32 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 424.59Molecular Weight (Monoisotopic): 424.2515AlogP: 6.98#Rotatable Bonds: 7Polar Surface Area: 26.19Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.93CX LogP: 7.12CX LogD: 4.66Aromatic 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 ]