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4-(3,5-dichloro-4-methoxybenzamido)benzoic acid
ID: ALA4207752
Chembl Id: CHEMBL4207752
PubChem CID: 1254924
Max Phase: Preclinical
Molecular Formula: C15H11Cl2NO4
Molecular Weight: 340.16
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
Standard InChI: InChI=1S/C15H11Cl2NO4/c1-22-13-11(16)6-9(7-12(13)17)14(19)18-10-4-2-8(3-5-10)15(20)21/h2-7H,1H3,(H,18,19)(H,20,21)
Standard InChI Key: GHEJAAXZTTXGRW-UHFFFAOYSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 340.16 | Molecular Weight (Monoisotopic): 339.0065 | AlogP: 3.95 | #Rotatable Bonds: 4 |
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: 3.77 | CX LogD: 0.71 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -1.01 |
References
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] |