| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1743618
Max Phase: Preclinical
Molecular Formula: C15H17Cl2N5O
Molecular Weight: 317.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=c1c2ccc(Cl)cc2nnn1CCCCCn1ccnc1
Standard InChI: InChI=1S/C15H16ClN5O.ClH/c16-12-4-5-13-14(10-12)18-19-21(15(13)22)8-3-1-2-7-20-9-6-17-11-20;/h4-6,9-11H,1-3,7-8H2;1H
Standard InChI Key: BQLIPSUMBUBGET-UHFFFAOYSA-N
Associated Targets(non-human)
Thromboxane-A synthase 658 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 317.78 | Molecular Weight (Monoisotopic): 317.1043 | AlogP: 2.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 3.55 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -2.15 |
References
| 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] |
Source
Source(1):