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ID: ALA284264
Max Phase: Preclinical
Molecular Formula: C21H26O2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1=C(/C=C/C(C)=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC1
Standard InChI: InChI=1S/C21H26O2/c1-15(14-17-8-10-18(11-9-17)20(22)23)7-12-19-16(2)6-5-13-21(19,3)4/h7-12,14H,5-6,13H2,1-4H3,(H,22,23)/b12-7+,15-14+
Standard InChI Key: NNTWECUMTLRLCK-SEGNDCOSSA-N
Associated Targets(Human) Associated Targets(non-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
Properties Molecular Weight: 310.44Molecular Weight (Monoisotopic): 310.1933AlogP: 5.87#Rotatable Bonds: 4Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.12CX Basic pKa: CX LogP: 5.55CX LogD: 2.46Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.71Np Likeness Score: 1.18
References 1. Dawson MI, Chan R, Hobbs PD, Chao WR, Schiff LJ.. (1983) Aromatic retinoic acid analogues. 2. Synthesis and pharmacological activity., 26 (9): [PMID:6887203 ] [10.1021/jm00363a013 ] 2. Dawson MI, Hobbs PD, Derdzinski K, Chan RL, Gruber J, Chao WR, Smith S, Thies RW, Schiff LJ.. (1984) Conformationally restricted retinoids., 27 (11): [PMID:6208361 ] [10.1021/jm00377a022 ] 3. Dawson MI, Chan RL, Derdzinski K, Hobbs PD, Chao WR, Schiff LJ.. (1983) Synthesis and pharmacological activity of 6-[(E)-2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethen-1-yl]- and 6-(1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acids., 26 (11): [PMID:6195339 ] [10.1021/jm00365a021 ] 4. Jong L, Lehmann JM, Hobbs PD, Harlev E, Huffman JC, Pfahl M, Dawson MI.. (1993) Conformational effects on retinoid receptor selectivity. 1. Effect of 9-double bond geometry on retinoid X receptor activity., 36 (18): [PMID:8410972 ] [10.1021/jm00070a003 ] 5. Dawson MI, Hobbs PD, Chan RL, Chao WR, Fung VA.. (1981) Aromatic retinoic acid analogues. Synthesis and pharmacological activity., 24 (5): [PMID:7241516 ] [10.1021/jm00137a019 ]
