| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205694
Max Phase: Preclinical
Molecular Formula: C29H32N4O2
Molecular Weight: 468.60
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC(=O)c2ccc(Nc3cc4c([C@](C)(N)C5CC5)cnc(OC5CC5)c4cn3)cc2C12CC2
Standard InChI: InChI=1S/C29H32N4O2/c1-16-11-25(34)20-8-5-18(12-23(20)29(16)9-10-29)33-26-13-21-22(14-31-26)27(35-19-6-7-19)32-15-24(21)28(2,30)17-3-4-17/h5,8,12-17,19H,3-4,6-7,9-11,30H2,1-2H3,(H,31,33)/t16-,28+/m0/s1
Standard InChI Key: GWYYJSPXAHPDSQ-DEXQXJORSA-N
Associated Targets(Human)
MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
IL2 Tchem Interleukin-2 (144 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 |
|---|
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: 468.60 | Molecular Weight (Monoisotopic): 468.2525 | AlogP: 5.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.13 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 4.43 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: 0.23 |
References
| 1. Zhu Q, Chen N, Tian X, Zhou Y, You Q, Xu X.. (2022) Hematopoietic Progenitor Kinase 1 in Tumor Immunology: A Medicinal Chemistry Perspective., 65 (12.0): [PMID:35696642] [10.1021/acs.jmedchem.2c00172] |
Source
Source(1):