ID: ALA4545837
Chembl Id: CHEMBL4545837
PubChem CID: 118343135
Max Phase: Preclinical
Molecular Formula: C22H29N3O2
Molecular Weight: 367.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C22H29N3O2/c1-7-25(20-23-12-15(13-24-20)19(26)27)18-11-17-16(10-14(18)2)21(3,4)8-9-22(17,5)6/h10-13H,7-9H2,1-6H3,(H,26,27)
Standard InChI Key: MKDRJRQHOAOUFQ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 367.49 | Molecular Weight (Monoisotopic): 367.2260 | AlogP: 4.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.32 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.89 | CX Basic pKa: 0.14 | CX LogP: 5.55 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.23 |
| 1. Heck MC, Wagner CE, Shahani PH, MacNeill M, Grozic A, Darwaiz T, Shimabuku M, Deans DG, Robinson NM, Salama SH, Ziller JW, Ma N, van der Vaart A, Marshall PA, Jurutka PW.. (2016) Modeling, Synthesis, and Biological Evaluation of Potential Retinoid X Receptor (RXR)-Selective Agonists: Analogues of 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethynyl]benzoic Acid (Bexarotene) and 6-(Ethyl(5,5,8,8-tetrahydronaphthalen-2-yl)amino)nicotinic Acid (NEt-TMN)., 59 (19): [PMID:27592633] [10.1021/acs.jmedchem.6b00812] |
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