ID: ALA3671330
Chembl Id: CHEMBL3671330
PubChem CID: 71679389
Max Phase: Preclinical
Molecular Formula: C28H26BrClF5N5O5S
Molecular Weight: 754.96
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(c3ccc(Br)cn3)CN(CC(F)F)C2)CC1
Standard InChI: InChI=1S/C28H26BrClF5N5O5S/c29-16-1-4-22(37-9-16)27(13-39(14-27)11-23(31)32)25(42)40-10-18(8-20(40)24(41)38-26(12-36)5-6-26)46(43,44)21-3-2-17(7-19(21)30)45-15-28(33,34)35/h1-4,7,9,18,20,23H,5-6,8,10-11,13-15H2,(H,38,41)/t18-,20+/m1/s1
Standard InChI Key: ORVBPDVWWASNIP-QUCCMNQESA-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: 754.96 | Molecular Weight (Monoisotopic): 753.0447 | AlogP: 3.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 2.72 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.36 | Np Likeness Score: -1.44 |
| 1. (2014) Azetidine derivatives, |
Source(1):
