ID: ALA1822400
Chembl Id: CHEMBL1822400
PubChem CID: 53391837
Max Phase: Preclinical
Molecular Formula: C24H29N3O4
Molecular Weight: 423.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)C2CCN([C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3O)CC2)cc1
Standard InChI: InChI=1S/C24H29N3O4/c1-31-20-6-4-17(5-7-20)23(29)18-8-12-26(13-9-18)21-10-14-27(16-22(21)28)24(30)19-3-2-11-25-15-19/h2-7,11,15,18,21-22,28H,8-10,12-14,16H2,1H3/t21-,22-/m0/s1
Standard InChI Key: OHLBGXGTXMIMTI-VXKWHMMOSA-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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| 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: 423.51 | Molecular Weight (Monoisotopic): 423.2158 | AlogP: 2.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.12 | CX LogP: 1.06 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.74 | Np Likeness Score: -0.95 |
| 1. Wang W, Cui J, Lu X, Padakanti PK, Xu J, Parsons SM, Luedtke RR, Rath NP, Tu Z.. (2011) Synthesis and in vitro biological evaluation of carbonyl group-containing analogues for σ1 receptors., 54 (15): [PMID:21732626] [10.1021/jm200203f] |
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