ID: ALA3671337
Chembl Id: CHEMBL3671337
PubChem CID: 71679874
Max Phase: Preclinical
Molecular Formula: C26H23BrClF4N5O5S
Molecular Weight: 708.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CNC2)CC1
Standard InChI: InChI=1S/C26H23BrClF4N5O5S/c27-14-5-18(29)21(35-8-14)25(11-34-12-25)23(39)37-9-16(7-19(37)22(38)36-24(10-33)3-4-24)43(40,41)20-2-1-15(6-17(20)28)42-13-26(30,31)32/h1-2,5-6,8,16,19,34H,3-4,7,9,11-13H2,(H,36,38)/t16-,19+/m1/s1
Standard InChI Key: YCJAZWGGWUWUMI-APWZRJJASA-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: 708.92 | Molecular Weight (Monoisotopic): 707.0228 | AlogP: 3.03 | #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: 10.44 | CX Basic pKa: 8.06 | CX LogP: 2.35 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.40 | Np Likeness Score: -1.31 |
| 1. (2014) Azetidine derivatives, |
Source(1):
