ID: ALA564157
Chembl Id: CHEMBL564157
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCCCC1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
Standard InChI: InChI=1S/C22H24N2O3/c25-20(23-16-4-2-1-3-5-16)13-8-10-17(11-9-13)24-21(26)18-14-6-7-15(12-14)19(18)22(24)27/h6-11,14-16,18-19H,1-5,12H2,(H,23,25)/t14-,15+,18-,19+
Standard InChI Key: INLGNWCUKFGRTH-FDCRZUCXSA-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: 364.45 | Molecular Weight (Monoisotopic): 364.1787 | AlogP: 3.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.89 |
| 1. Lu J, Ma Z, Hsieh JC, Fan CW, Chen B, Longgood JC, Williams NS, Amatruda JF, Lum L, Chen C.. (2009) Structure-activity relationship studies of small-molecule inhibitors of Wnt response., 19 (14): [PMID:19410457] [10.1016/j.bmcl.2009.04.040] |
| 2. Narwal M, Venkannagari H, Lehtiö L.. (2012) Structural basis of selective inhibition of human tankyrases., 55 (3): [PMID:22233320] [10.1021/jm201510p] |
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