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ID: ALA4637336
Max Phase: Preclinical
Molecular Formula: C28H24ClF2N5O
Molecular Weight: 519.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(c2c(Cl)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C28H24ClF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3/t17-/m0/s1
Standard InChI Key: UFIZEEXQYAMFJQ-KRWDZBQOSA-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: 519.98 | Molecular Weight (Monoisotopic): 519.1637 | AlogP: 5.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.00 | CX LogP: 5.01 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.97 |
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):