ID: ALA3247292
Chembl Id: CHEMBL3247292
PubChem CID: 12440714
Max Phase: Preclinical
Molecular Formula: C17H17N3
Molecular Weight: 263.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C1=Nc2ccccc2N=C(c2ccccc2)C1
Standard InChI: InChI=1S/C17H17N3/c1-20(2)17-12-16(13-8-4-3-5-9-13)18-14-10-6-7-11-15(14)19-17/h3-11H,12H2,1-2H3
Standard InChI Key: XWMNZMBQILHEDD-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Molecular Weight: 263.34 | Molecular Weight (Monoisotopic): 263.1422 | AlogP: 3.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 27.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.24 | CX LogP: 3.46 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.61 |
| 1. Ellefson CR, Woo CM, Miller A, Kehr JR.. (1978) Synthesis and biological evaluation of some 2-amino-4-aryl-3H-1,5-benzodiazepine analogues of clozapine., 21 (9): [PMID:31487] [10.1021/jm00207a020] |
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