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ID: ALA4645744
Max Phase: Preclinical
Molecular Formula: C29H27F2N5O
Molecular Weight: 499.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C29H27F2N5O/c1-18-17-36(29(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21)19(2)16-35(18)26-14-27(37)34(3)25-13-12-24(15-32)33-28(25)26/h4-14,18-19,29H,16-17H2,1-3H3/t18-,19+/m0/s1
Standard InChI Key: XKXKEJGUONTNBW-RBUKOAKNSA-N
Associated Targets(Human)
Diacylglycerol kinase alpha 73 Activities
Diacylglycerol kinase zeta 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Diacylglycerol kinase alpha/zeta 14 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: 499.57 | Molecular Weight (Monoisotopic): 499.2184 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.88 | CX LogP: 4.77 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -0.74 |
References
| 1. Abdel-Magid AF.. (2020) Cancer Immunotherapy through the Inhibition of Diacylglycerol Kinases Alpha and Zeta., 11 (6): [PMID:32550982] [10.1021/acsmedchemlett.0c00118] |
Source
Source(1):