ID: ALA3247295
Chembl Id: CHEMBL3247295
PubChem CID: 12440717
Max Phase: Preclinical
Molecular Formula: C20H21N3
Molecular Weight: 303.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(C2=Nc3ccccc3N=C(N3CCCCC3)C2)cc1
Standard InChI: InChI=1S/C20H21N3/c1-3-9-16(10-4-1)19-15-20(23-13-7-2-8-14-23)22-18-12-6-5-11-17(18)21-19/h1,3-6,9-12H,2,7-8,13-15H2
Standard InChI Key: JERYWYRUYCFHKN-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 303.41 | Molecular Weight (Monoisotopic): 303.1735 | AlogP: 4.73 | #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: 3.87 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.51 |
| 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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