ID: ALA3247297
Chembl Id: CHEMBL3247297
PubChem CID: 12440719
Max Phase: Preclinical
Molecular Formula: C25H24N4
Molecular Weight: 380.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(C2=Nc3ccccc3N=C(N3CCN(c4ccccc4)CC3)C2)cc1
Standard InChI: InChI=1S/C25H24N4/c1-3-9-20(10-4-1)24-19-25(27-23-14-8-7-13-22(23)26-24)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2
Standard InChI Key: XKFZMYFZODPFRK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 380.50 | Molecular Weight (Monoisotopic): 380.2001 | AlogP: 5.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.05 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -0.66 |
| 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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