ID: ALA73407
Chembl Id: CHEMBL73407
PubChem CID: 13952839
Max Phase: Preclinical
Molecular Formula: C14H14ClN5O
Molecular Weight: 303.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2cc(Cl)ccc2nnn1CCCCn1ccnc1
Standard InChI: InChI=1S/C14H14ClN5O/c15-11-3-4-13-12(9-11)14(21)20(18-17-13)7-2-1-6-19-8-5-16-10-19/h3-5,8-10H,1-2,6-7H2
Standard InChI Key: OEYFULVMUUDACN-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: 303.75 | Molecular Weight (Monoisotopic): 303.0887 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.54 | CX LogP: 3.10 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -2.37 |
| 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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