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ID: ALA4562084
Max Phase: Preclinical
Molecular Formula: C18H13N3O4
Molecular Weight: 335.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12
Standard InChI: InChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)
Standard InChI Key: VKSMQHIHCUMOQU-UHFFFAOYSA-N
Associated Targets(non-human)
Retinoic acid receptor beta 93 Activities
Retinoic acid receptor alpha 153 Activities
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Retinoic acid receptor gamma 95 Activities
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Molecule Features
| 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 |
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: 335.32 | Molecular Weight (Monoisotopic): 335.0906 | AlogP: 3.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.25 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.72 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.94 |
References
| 1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT.. (2019) Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury., 29 (8): [PMID:30792038] [10.1016/j.bmcl.2019.02.011] |
Source
Source(1):