ID: ALA4752133
Chembl Id: CHEMBL4752133
PubChem CID: 162653389
Max Phase: Preclinical
Molecular Formula: C23H29ClN2O2
Molecular Weight: 364.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCc1nc(-c2ccc(-c3ccc(CC[C@@](C)(N)CO)cc3)cc2)co1.Cl
Standard InChI: InChI=1S/C23H28N2O2.ClH/c1-3-4-22-25-21(15-27-22)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-23(2,24)16-26;/h5-12,15,26H,3-4,13-14,16,24H2,1-2H3;1H/t23-;/m1./s1
Standard InChI Key: UNGNHGMUDOHQHR-GNAFDRTKSA-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: Unknown | 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 |
|---|
| Molecular Weight: 364.49 | Molecular Weight (Monoisotopic): 364.2151 | AlogP: 4.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.28 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.92 | CX LogP: 4.37 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.13 |
| 1. Xiao Q,Hu M,Chen S,Shi Z,Hu J,Xie P,Yin D. (2020) Design and synthesis of analogues of the sphingosine-1-phosphate receptor 1 agonist IMMH001 with improved phosphorylation rate in human blood., 28 (21.0): [PMID:33065444] [10.1016/j.bmc.2020.115722] |
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