ID: ALA541827
Chembl Id: CHEMBL541827
PubChem CID: 45264663
Max Phase: Preclinical
Molecular Formula: C15H16Cl2N4O2
Molecular Weight: 318.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCn1ccnc1
Standard InChI: InChI=1S/C15H15ClN4O2.ClH/c16-11-3-4-13-12(9-11)14(21)20(15(22)18-13)7-2-1-6-19-8-5-17-10-19;/h3-5,8-10H,1-2,6-7H2,(H,18,22);1H
Standard InChI Key: DHFVTMPWTZLLFE-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: 318.76 | Molecular Weight (Monoisotopic): 318.0884 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| 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: 11.82 | CX Basic pKa: 6.54 | CX LogP: 2.71 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.69 |
| 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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