ID: ALA75334
Chembl Id: CHEMBL75334
PubChem CID: 13952769
Max Phase: Preclinical
Molecular Formula: C14H14N4O2
Molecular Weight: 270.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1CCCn1ccnc1
Standard InChI: InChI=1S/C14H14N4O2/c19-13-11-4-1-2-5-12(11)16-14(20)18(13)8-3-7-17-9-6-15-10-17/h1-2,4-6,9-10H,3,7-8H2,(H,16,20)
Standard InChI Key: NTWWOBKBEOIIPG-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: 270.29 | Molecular Weight (Monoisotopic): 270.1117 | AlogP: 0.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.83 | CX Basic pKa: 6.79 | CX LogP: 1.59 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.54 |
| 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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