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ID: ALA3910072
Max Phase: Preclinical
Molecular Formula: C29H31NO5
Molecular Weight: 473.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1=O
Standard InChI: InChI=1S/C29H31NO5/c1-29(2,3)24-18-22(10-12-25(24)30-14-4-5-27(30)32)23-17-21(11-13-26(23)35-16-15-31)19-6-8-20(9-7-19)28(33)34/h6-13,17-18,31H,4-5,14-16H2,1-3H3,(H,33,34)
Standard InChI Key: KJXUVPHGZBSVDB-UHFFFAOYSA-N
Associated Targets(Human)
RARA Tclin Retinoic acid receptor alpha (1324 Activities)
RARB Tclin Retinoic acid receptor beta (1232 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 Activities)
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Hepatocyte (2737 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 473.57 | Molecular Weight (Monoisotopic): 473.2202 | AlogP: 5.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.36 |
References
| 1. (2008) Novel ligands that modulate RAR receptors and pharmaceutical/cosmetic compositions comprised thereof, |
| 2. Thoreau E, Arlabosse JM, Bouix-Peter C, Chambon S, Chantalat L, Daver S, Dumais L, Duvert G, Feret A, Ouvry G, Pascau J, Raffin C, Rodeville N, Soulet C, Tabet S, Talano S, Portal T.. (2018) Structure-based design of Trifarotene (CD5789), a potent and selective RARγ agonist for the treatment of acne., 28 (10): [PMID:29706423] [10.1016/j.bmcl.2018.04.036] |
Source
Source(2):