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2-(5-(3-Hydroxyphenyl)pent-4-ynamido)cyclohex-1-ene-1-carboxylic acid ID: ALA4091501
PubChem CID: 137655320
Max Phase: Preclinical
Molecular Formula: C18H19NO4
Molecular Weight: 313.35
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CCC#Cc1cccc(O)c1)NC1=C(C(=O)O)CCCC1
Standard InChI: InChI=1S/C18H19NO4/c20-14-8-5-7-13(12-14)6-1-4-11-17(21)19-16-10-3-2-9-15(16)18(22)23/h5,7-8,12,20H,2-4,9-11H2,(H,19,21)(H,22,23)
Standard InChI Key: JRSOXQYMKPJHLL-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
2.4254 -14.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 -15.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 -16.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 -15.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 -14.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 -14.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -14.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -13.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 -13.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6646 -13.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 -13.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 -13.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3677 -12.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7862 -13.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4922 -13.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1962 -13.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1974 -12.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4883 -12.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7781 -12.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 -14.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7833 -15.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1987 -15.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -14.3918 0.0000 O 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 3 0
5 7 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
12 14 1 0
14 15 2 0
14 19 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
15 20 1 0
20 21 2 0
20 22 1 0
1 23 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: 313.35Molecular Weight (Monoisotopic): 313.1314AlogP: 2.55#Rotatable Bonds: 4Polar Surface Area: 86.63Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.11CX Basic pKa: ┄CX LogP: 2.54CX LogD: -0.92Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.75Np Likeness Score: 0.04
References 1. Bobileva O, Ikaunieks M, Duburs G, Mandrika I, Petrovska R, Klovins J, Loza E.. (2017) Synthesis and evaluation of (E)-2-(5-phenylpent-2-en-4-ynamido)cyclohex-1-ene-1-carboxylate derivatives as HCA2 receptor agonists., 25 (16): [PMID:28668361 ] [10.1016/j.bmc.2017.06.028 ]