ID: ALA306083
Chembl Id: CHEMBL306083
Cas Number: 90259-73-7
PubChem CID: 13588960
Max Phase: Preclinical
Molecular Formula: C13H15ClN4O
Molecular Weight: 278.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(Cl)cc1C(=O)NCCCn1ccnc1
Standard InChI: InChI=1S/C13H15ClN4O/c14-10-2-3-12(15)11(8-10)13(19)17-4-1-6-18-7-5-16-9-18/h2-3,5,7-9H,1,4,6,15H2,(H,17,19)
Standard InChI Key: AKSHYZIVQLGDII-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 278.74 | Molecular Weight (Monoisotopic): 278.0934 | AlogP: 1.94 | #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: 1.44 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -1.88 |
| 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] |
| 2. Wright WB, Press JB, Chan PS, Marsico JW, Haug MF, Lucas J, Tauber J, Tomcufcik AS.. (1986) Thromboxane synthetase inhibitors and antihypertensive agents. 1. N-[(1H-imidazol-1-yl)alkyl]aryl amides and N-[(1H-1,2,4-triazol-1-yl)alkyl]aryl amides., 29 (4): [PMID:3959030] [10.1021/jm00154a017] |
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