ID: ALA3800591
Chembl Id: CHEMBL3800591
PubChem CID: 66829308
Max Phase: Preclinical
Molecular Formula: C27H38N4O5S
Molecular Weight: 530.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C
Standard InChI: InChI=1S/C27H38N4O5S/c1-6-8-9-31(5)14-23-17(3)11-22(37-23)27-29-26(30-36-27)20-10-18(4)25(19(7-2)12-20)35-16-21(33)13-28-24(34)15-32/h10-12,21,32-33H,6-9,13-16H2,1-5H3,(H,28,34)/t21-/m0/s1
Standard InChI Key: AYGKUFKYYOKPQX-NRFANRHFSA-N
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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: 530.69 | Molecular Weight (Monoisotopic): 530.2563 | AlogP: 3.72 | #Rotatable Bonds: 14 |
| Polar Surface Area: 120.95 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 8.89 | CX LogP: 4.58 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.19 |
| 1. Lescop C, Müller C, Mathys B, Birker M, de Kanter R, Kohl C, Hess P, Nayler O, Rey M, Sieber P, Steiner B, Weller T, Bolli MH.. (2016) Novel S1P1 receptor agonists - Part 4: Alkylaminomethyl substituted aryl head groups., 116 [PMID:27061986] [10.1016/j.ejmech.2016.03.048] |
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