ID: ALA3671355
Chembl Id: CHEMBL3671355
PubChem CID: 71677879
Max Phase: Preclinical
Molecular Formula: C33H34BrClFN7O6S
Molecular Weight: 791.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Br)cc5F)CCN4C(=O)OC(C)(C)C)C3)c(Cl)c2)cn1
Standard InChI: InChI=1S/C33H34BrClFN7O6S/c1-31(2,3)49-30(46)43-10-9-33(43,27-24(36)12-21(34)15-38-27)29(45)42-17-22(13-25(42)28(44)40-32(18-37)7-8-32)50(47,48)26-6-5-19(11-23(26)35)20-14-39-41(4)16-20/h5-6,11-12,14-16,22,25H,7-10,13,17H2,1-4H3,(H,40,44)/t22-,25+,33?/m1/s1
Standard InChI Key: GSRBGOKXUPWCHM-HYNOXHPUSA-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: 791.10 | Molecular Weight (Monoisotopic): 789.1147 | AlogP: 4.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.59 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.60 | CX Basic pKa: 1.82 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.36 | Np Likeness Score: -1.30 |
| 1. (2014) Azetidine derivatives, |
Source(1):
