ID: ALA3322506
Chembl Id: CHEMBL3322506
PubChem CID: 73296095
Max Phase: Preclinical
Molecular Formula: C24H22N2O7S
Molecular Weight: 482.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
Standard InChI: InChI=1S/C24H22N2O7S/c1-33-16-10-11-17(24(29)30)20(14-16)34(31,32)25-12-2-3-13-26-22(27)18-8-4-6-15-7-5-9-19(21(15)18)23(26)28/h4-11,14,25H,2-3,12-13H2,1H3,(H,29,30)
Standard InChI Key: MJULFSCCMJPKCQ-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: 482.51 | Molecular Weight (Monoisotopic): 482.1148 | AlogP: 2.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 130.08 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.47 | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: -0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.99 |
| 1. Patil R, Fells JI, Szabó E, Lim KG, Norman DD, Balogh A, Patil S, Strobos J, Miller DD, Tigyi GJ.. (2014) Design and synthesis of sulfamoyl benzoic acid analogues with subnanomolar agonist activity specific to the LPA2 receptor., 57 (16): [PMID:25100502] [10.1021/jm5007116] |
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