ID: ALA4215742
Chembl Id: CHEMBL4215742
PubChem CID: 1297554
Max Phase: Preclinical
Molecular Formula: C16H13Cl2NO4
Molecular Weight: 354.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
Standard InChI: InChI=1S/C16H13Cl2NO4/c1-2-23-14-12(17)7-10(8-13(14)18)15(20)19-11-5-3-9(4-6-11)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
Standard InChI Key: ZKPSTNOENWFZGP-UHFFFAOYSA-N
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| 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 |
| 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: 354.19 | Molecular Weight (Monoisotopic): 353.0222 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.15 | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.23 |
| 1. Clarke E, Jarvis CI, Goncalves MB, Kalindjian SB, Adams DR, Brown JT, Shiers JJ, Taddei DMA, Ravier E, Barlow S, Miller I, Smith V, Borthwick AD, Corcoran JPT.. (2018) Design and synthesis of a potent, highly selective, orally bioavailable, retinoic acid receptor alpha agonist., 26 (4): [PMID:29288071] [10.1016/j.bmc.2017.12.015] |
| 2. 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] |
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