ID: ALA72923
Chembl Id: CHEMBL72923
PubChem CID: 13952737
Max Phase: Preclinical
Molecular Formula: C14H18N4O
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CNC(=O)c1ccccc1N)Cn1ccnc1
Standard InChI: InChI=1S/C14H18N4O/c1-11(9-18-7-6-16-10-18)8-17-14(19)12-4-2-3-5-13(12)15/h2-7,10-11H,8-9,15H2,1H3,(H,17,19)
Standard InChI Key: AJJFNPLHWVXQLG-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: 258.32 | Molecular Weight (Monoisotopic): 258.1481 | AlogP: 1.53 | #Rotatable Bonds: 5 |
| 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: 6.79 | CX LogP: 1.31 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.50 |
| 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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