ID: ALA3671359
Chembl Id: CHEMBL3671359
PubChem CID: 71661442
Max Phase: Preclinical
Molecular Formula: C28H25BrClF4N5O6S
Molecular Weight: 750.95
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(Br)cc4F)CN(C=O)C3)C2)c(Cl)c1)C(F)(F)F
Standard InChI: InChI=1S/C28H25BrClF4N5O6S/c1-15(28(32,33)34)45-17-2-3-22(19(30)7-17)46(43,44)18-8-21(24(41)37-26(11-35)4-5-26)39(10-18)25(42)27(12-38(13-27)14-40)23-20(31)6-16(29)9-36-23/h2-3,6-7,9,14-15,18,21H,4-5,8,10,12-13H2,1H3,(H,37,41)/t15-,18+,21-/m0/s1
Standard InChI Key: GFHWMPSRNHRLNH-KLHJMIIUSA-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: 750.95 | Molecular Weight (Monoisotopic): 749.0334 | AlogP: 3.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.44 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.30 | Np Likeness Score: -1.01 |
| 1. (2014) Azetidine derivatives, |
Source(1):
