ID: ALA3763572
Chembl Id: CHEMBL3763572
PubChem CID: 127040246
Max Phase: Preclinical
Molecular Formula: C30H32N4O3S2
Molecular Weight: 560.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(N)cc5)cc4)SC3=S)cc2)CC1
Standard InChI: InChI=1S/C30H32N4O3S2/c1-32-16-18-33(19-17-32)15-2-20-36-25-13-7-24(8-14-25)34-29(35)28(39-30(34)38)21-22-3-9-26(10-4-22)37-27-11-5-23(31)6-12-27/h3-14,21H,2,15-20,31H2,1H3/b28-21-
Standard InChI Key: AEOLEJJNIKDERV-HFTWOUSFSA-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: 560.75 | Molecular Weight (Monoisotopic): 560.1916 | AlogP: 5.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 5.06 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.16 | Np Likeness Score: -1.41 |
| 1. Kim D, Kim YG, Seo JH, Shin KJ.. (2016) Identification and characterization of potent, selective and metabolically stable IKKβ inhibitor., 26 (4): [PMID:26826731] [10.1016/j.bmcl.2016.01.065] |
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