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5'-Chloro-2'-(5-phenyl-1H-imidazol-2-yl)-4-{[(1R)-1-phenylbutyl]carbamoyl}[1,1'-biphenyl]-2-carboxylic Acid ID: ALA4569052
PubChem CID: 137502168
Max Phase: Preclinical
Molecular Formula: C33H28ClN3O3
Molecular Weight: 550.06
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2ncc(-c3ccccc3)[nH]2)c(C(=O)O)c1)c1ccccc1
Standard InChI: InChI=1S/C33H28ClN3O3/c1-2-9-29(21-10-5-3-6-11-21)37-32(38)23-14-16-25(28(18-23)33(39)40)27-19-24(34)15-17-26(27)31-35-20-30(36-31)22-12-7-4-8-13-22/h3-8,10-20,29H,2,9H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t29-/m1/s1
Standard InChI Key: XCPVMJBGFUIKDC-GDLZYMKVSA-N
Molfile:
RDKit 2D
40 44 0 0 0 0 0 0 0 0999 V2000
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35.3925 -5.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1047 -5.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8185 -5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8157 -4.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1029 -4.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6838 -4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6850 -3.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9739 -2.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2612 -3.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2640 -4.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9757 -4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5487 -2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5474 -2.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3971 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1086 -3.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3978 -2.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.5218 -4.1003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
34.6804 -5.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8416 -3.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.1291 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1279 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4179 -3.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7055 -2.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9943 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8389 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8380 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1250 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4114 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4159 -1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9327 -5.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5970 -6.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.7935 -6.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3837 -6.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4626 -7.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6443 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3060 -8.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7890 -8.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6100 -8.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9405 -8.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
1 7 1 0
10 13 1 0
13 14 2 0
8 15 1 0
15 16 1 0
15 17 2 0
5 18 1 0
2 19 1 0
13 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
22 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 22 1 0
19 31 2 0
31 34 1 0
33 32 1 0
32 19 1 0
33 34 2 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 35 1 0
33 35 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 550.06Molecular Weight (Monoisotopic): 549.1819AlogP: 8.03#Rotatable Bonds: 9Polar Surface Area: 95.08Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.44CX Basic pKa: 5.81CX LogP: 6.22CX LogD: 4.75Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.17Np Likeness Score: -0.71
References 1. Su S, Clarke A, Han Y, Chao HJ, Bostwick J, Schumacher W, Wang T, Yan M, Hsu MY, Simmons E, Luk C, Xu C, Dabros M, Galella M, Onorato J, Gordon D, Wexler R, Gargalovic PS, Lawrence RM.. (2019) Biphenyl Acid Derivatives as APJ Receptor Agonists., 62 (22): [PMID:31724863 ] [10.1021/acs.jmedchem.9b01513 ]