ID: ALA5169599
Chembl Id: CHEMBL5169599
PubChem CID: 86693779
Max Phase: Preclinical
Molecular Formula: C14H17ClN2O
Molecular Weight: 264.76
Associated Items:
Canonical SMILES: Cc1c(N[C@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
Standard InChI: InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14+/m0/s1
Standard InChI Key: CXFSVKGROITHRY-GXTWGEPZSA-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: | 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: 264.76 | Molecular Weight (Monoisotopic): 264.1029 | AlogP: 3.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.60 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: 0.09 |
| 1. Xiang W, Wang S.. (2022) Therapeutic Strategies to Target the Androgen Receptor., 65 (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716] |
Source(1):
