| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4468555
Max Phase: Preclinical
Molecular Formula: C30H27F4N5O4S
Molecular Weight: 629.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4C#N)c(-c3ccc(F)c(C)c3)n12
Standard InChI: InChI=1S/C30H27F4N5O4S/c1-17-14-18(8-11-22(17)31)27-26(36-24-6-5-7-25(43-4)39(24)27)29(40)38(13-12-37(2)3)23-16-44(41,42)28-19(23)9-10-21(20(28)15-35)30(32,33)34/h5-11,14,23H,12-13,16H2,1-4H3/t23-/m1/s1
Standard InChI Key: LSBPCEAYWVLUDD-HSZRJFAPSA-N
Associated Targets(Human)
Centromere-associated protein E 102 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: Unknown | 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: 629.64 | Molecular Weight (Monoisotopic): 629.1720 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 3.96 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: -1.37 |
References
| 1. Hirayama T, Okaniwa M, Banno H, Kakei H, Ohashi A, Ohori M, Nambu T, Iwai K, Kawamoto T, Yokota A, Miyamoto M, Ishikawa T.. (2016) Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E., 26 (17): [PMID:27476141] [10.1016/j.bmcl.2016.07.038] |
Source
Source(1):