ID: ALA73757
Chembl Id: CHEMBL73757
PubChem CID: 13952748
Max Phase: Preclinical
Molecular Formula: C14H17ClN4O
Molecular Weight: 292.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc(Cl)ccc1C(=O)NCCCCn1ccnc1
Standard InChI: InChI=1S/C14H17ClN4O/c15-11-3-4-12(13(16)9-11)14(20)18-5-1-2-7-19-8-6-17-10-19/h3-4,6,8-10H,1-2,5,7,16H2,(H,18,20)
Standard InChI Key: JGJUTHZGBUPAAS-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: 292.77 | Molecular Weight (Monoisotopic): 292.1091 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.54 | CX LogP: 1.96 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.85 |
| 1. Wright WB, Tomcufcik AS, Chan PS, Marsico JW, Press JB.. (1987) Thromboxane synthetase inhibitors and antihypertensive agents. 4. N-[(1H-imidazol-1-yl)alkyl] derivatives of quinazoline-2,4(1H,3H)-diones, quinazolin-4(3H)-ones, and 1,2,3-benzotriazin-4(3H)-ones., 30 (12): [PMID:3681898] [10.1021/jm00395a016] |
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