ID: ALA75249
Chembl Id: CHEMBL75249
PubChem CID: 13952850
Max Phase: Preclinical
Molecular Formula: C14H17BrN4O
Molecular Weight: 337.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CNC(=O)c1cc(Br)ccc1N)Cn1ccnc1
Standard InChI: InChI=1S/C14H17BrN4O/c1-10(8-19-5-4-17-9-19)7-18-14(20)12-6-11(15)2-3-13(12)16/h2-6,9-10H,7-8,16H2,1H3,(H,18,20)
Standard InChI Key: NGROOTTYSSTRKA-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: 337.22 | Molecular Weight (Monoisotopic): 336.0586 | AlogP: 2.29 | #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: 2.08 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -1.59 |
| 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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