ID: ALA3792999
Chembl Id: CHEMBL3792999
PubChem CID: 86707355
Max Phase: Preclinical
Molecular Formula: C22H27N3O4
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
Standard InChI: InChI=1S/C22H27N3O4/c1-13-5-7-16(21(27)28)15(3)18(13)24-20(26)19-14(2)6-8-17(23-19)25-11-9-22(4,29)10-12-25/h5-8,29H,9-12H2,1-4H3,(H,24,26)(H,27,28)
Standard InChI Key: DMKYRXNSYOVNLS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 397.48 | Molecular Weight (Monoisotopic): 397.2002 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.76 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.04 | CX Basic pKa: 2.23 | CX LogP: 3.62 | CX LogD: 0.59 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.79 |
| 1. Blanco MJ, Vetman T, Chandrasekhar S, Fisher MJ, Harvey A, Kuklish SL, Chambers M, Lin C, Mudra D, Oskins J, Wang XS, Yu XP, Warshawsky AM.. (2016) Identification and biological activity of 6-alkyl-substituted 3-methyl-pyridine-2-carbonyl amino dimethyl-benzoic acid EP4 antagonists., 26 (9): [PMID:27020304] [10.1016/j.bmcl.2016.03.041] |
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