ID: ALA3397909
Chembl Id: CHEMBL3397909
PubChem CID: 56925241
Max Phase: Preclinical
Molecular Formula: C25H33N7OS
Molecular Weight: 479.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)N1CC[C@H](Nc2cc(CN[C@@H](C)C(C)(C)C)cc(Nc3nc4cccnc4s3)n2)C1
Standard InChI: InChI=1S/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18-/m0/s1
Standard InChI Key: XHVGFIQVBRHURI-WMZOPIPTSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 479.65 | Molecular Weight (Monoisotopic): 479.2467 | AlogP: 4.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.07 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.01 | CX Basic pKa: 9.33 | CX LogP: 3.90 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.39 |
| 1. Durham TB, Blanco MJ.. (2015) Target engagement in lead generation., 25 (5): [PMID:25630223] [10.1016/j.bmcl.2014.12.076] |
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