ID: ALA3759119
Chembl Id: CHEMBL3759119
PubChem CID: 67970587
Max Phase: Preclinical
Molecular Formula: C16H19ClN4O2
Molecular Weight: 334.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)c(C(=O)Nc2ncc[nH]2)cc1CNC(=O)C(C)C
Standard InChI: InChI=1S/C16H19ClN4O2/c1-9(2)14(22)20-8-11-7-12(13(17)6-10(11)3)15(23)21-16-18-4-5-19-16/h4-7,9H,8H2,1-3H3,(H,20,22)(H2,18,19,21,23)
Standard InChI Key: LYZRMWQGYUWBNV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 334.81 | Molecular Weight (Monoisotopic): 334.1197 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.17 | CX Basic pKa: 3.67 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.52 |
| 1. Schiffler MA, Antonysamy S, Bhattachar SN, Campanale KM, Chandrasekhar S, Condon B, Desai PV, Fisher MJ, Groshong C, Harvey A, Hickey MJ, Hughes NE, Jones SA, Kim EJ, Kuklish SL, Luz JG, Norman BH, Rathmell RE, Rizzo JR, Seng TW, Thibodeaux SJ, Woods TA, York JS, Yu XP.. (2016) Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors., 59 (1): [PMID:26653180] [10.1021/acs.jmedchem.5b01249] |
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