ID: ALA3671347
Chembl Id: CHEMBL3671347
PubChem CID: 71680226
Max Phase: Preclinical
Molecular Formula: C27H25Cl2F4N5O5S
Molecular Weight: 678.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Cl)cc4F)CCN3)C2)c(Cl)c1)C(F)(F)F
Standard InChI: InChI=1S/C27H25Cl2F4N5O5S/c1-14(27(31,32)33)43-16-2-3-21(18(29)9-16)44(41,42)17-10-20(23(39)37-25(13-34)4-5-25)38(12-17)24(40)26(6-7-36-26)22-19(30)8-15(28)11-35-22/h2-3,8-9,11,14,17,20,36H,4-7,10,12H2,1H3,(H,37,39)/t14-,17+,20-,26?/m0/s1
Standard InChI Key: LQXJTYUJAKLJDS-JEZVWYIQSA-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 |
|---|
| Molecular Weight: 678.49 | Molecular Weight (Monoisotopic): 677.0890 | AlogP: 3.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 141.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 6.29 | CX LogP: 2.79 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.40 | Np Likeness Score: -1.01 |
| 1. (2014) Azetidine derivatives, |
Source(1):
