ID: ALA4204375
Chembl Id: CHEMBL4204375
PubChem CID: 77107119
Max Phase: Preclinical
Molecular Formula: C17H18N2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccncc1NCC1CCCc2ccccc21
Standard InChI: InChI=1S/C17H18N2O2/c20-17(21)15-8-9-18-11-16(15)19-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7-9,11,13,19H,3,5-6,10H2,(H,20,21)
Standard InChI Key: DGPKTIKFLWFZTL-UHFFFAOYSA-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: 282.34 | Molecular Weight (Monoisotopic): 282.1368 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.31 | CX Basic pKa: 2.50 | CX LogP: 3.25 | CX LogD: 0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.46 |
| 1. Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB.. (2017) Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models., 8 (8): [PMID:28835804] [10.1021/acsmedchemlett.7b00220] |
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