| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1743611
Max Phase: Preclinical
Molecular Formula: C14H15Cl2N5O
Molecular Weight: 303.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Cn1ccnc1)Cn1nnc2ccc(Cl)cc2c1=O.Cl
Standard InChI: InChI=1S/C14H14ClN5O.ClH/c1-10(7-19-5-4-16-9-19)8-20-14(21)12-6-11(15)2-3-13(12)17-18-20;/h2-6,9-10H,7-8H2,1H3;1H
Standard InChI Key: JCSBDMGMNMRRCU-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: 303.75 | Molecular Weight (Monoisotopic): 303.0887 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| 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: 6.79 | CX LogP: 3.06 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -2.10 |
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):