| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276935
Max Phase: Preclinical
Molecular Formula: C27H36N4O4S
Molecular Weight: 512.68
Associated Items:
Representations
Canonical SMILES: CN(CCO)c1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
Standard InChI: InChI=1S/C27H36N4O4S/c1-30(17-18-32)20-9-10-22(23(19-20)31-15-13-27(11-12-27)14-16-31)26(33)29-24-7-4-8-25(28-24)36(34,35)21-5-2-3-6-21/h4,7-10,19,21,32H,2-3,5-6,11-18H2,1H3,(H,28,29,33)
Standard InChI Key: SFNAUKBXAZQINA-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein KIF18A 889 Activities
OVCAR-3 48710 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 512.68 | Molecular Weight (Monoisotopic): 512.2457 | AlogP: 3.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.58 | CX LogP: 4.04 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.55 | Np Likeness Score: -1.25 |
References
| 1. Tamayo NA, Bourbeau MP, Allen JR, Ashton KS, Chen JJ, Kaller MR, Nguyen TT, Nishimura N, Pettus LH, Walton M, Belmontes B, Moriguchi J, Chen K, McCarter JD, Hanestad K, Chung G, Ninniri MSS, Sun J, Poppe L, Spahr C, Hui J, Jia L, Wu T, Dahal UP, Edson KZ, Payton M.. (2022) Targeting the Mitotic Kinesin KIF18A in Chromosomally Unstable Cancers: Hit Optimization Toward an In Vivo Chemical Probe., 65 (6.0): [PMID:35286090] [10.1021/acs.jmedchem.1c02030] |
Source
Source(1):