ID: ALA285541
Chembl Id: CHEMBL285541
Cas Number: 147213-03-4
PubChem CID: 15149426
Max Phase: Preclinical
Molecular Formula: C13H14N2
Molecular Weight: 198.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c3c([nH]c2c1)CC1CCC3N1
Standard InChI: InChI=1S/C13H14N2/c1-2-4-10-9(3-1)13-11-6-5-8(14-11)7-12(13)15-10/h1-4,8,11,14-15H,5-7H2
Standard InChI Key: ZUBTZRPXJLZWKF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 198.27 | Molecular Weight (Monoisotopic): 198.1157 | AlogP: 2.52 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.16 | CX LogP: 1.89 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.67 | Np Likeness Score: 0.56 |
| 1. Mewshaw RE, Silverman LS, Mathew RM, Kaiser C, Sherrill RG, Cheng M, Tiffany CW, Karbon EW, Bailey MA, Borosky SA.. (1993) Bridged gamma-carbolines and derivatives possessing selective and combined affinity for 5-HT2 and D2 receptors., 36 (10): [PMID:8496917] [10.1021/jm00062a023] |
| 2. Mewshaw RE, Sherrill RG, Mathew RM, Kaiser C, Bailey MA, Karbon EW.. (1993) Synthesis and in vitro evaluation of 5,6,7,8,9,10-hexahydro-7,10-iminocyclohept[b]indoles: high-affinity ligands for the N,N'-di-o-tolylguanidine-labeled sigma binding site., 36 (3): [PMID:8426363] [10.1021/jm00055a005] |
Source(1):
