| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878004
Max Phase: Preclinical
Molecular Formula: C21H27N9O2
Molecular Weight: 437.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
Standard InChI: InChI=1S/C21H27N9O2/c1-4-30-19(14-7-22-13(2)23-8-14)27-17-18(24-12-25-20(17)30)26-15-5-6-28(9-15)21(31)29-10-16(11-29)32-3/h7-8,12,15-16H,4-6,9-11H2,1-3H3,(H,24,25,26)/t15-/m0/s1
Standard InChI Key: XCSXLTZDJYWYOE-HNNXBMFYSA-N
Associated Targets(Human)
PI3-kinase p110-delta/p85-alpha 1508 Activities
PI3-kinase p110-delta subunit 6699 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: 437.51 | Molecular Weight (Monoisotopic): 437.2288 | AlogP: 1.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.19 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.14 |
References
| 1. Methot JL, Zhou H, McGowan MA, Anthony NJ, Christopher M, Garcia Y, Achab A, Lipford K, Trotter BW, Altman MD, Fradera X, Lesburg CA, Li C, Alves S, Chappell CP, Jain R, Mangado R, Pinheiro E, Williams SMG, Goldenblatt P, Hill A, Shaffer L, Chen D, Tong V, McLeod RL, Lee HH, Yu H, Shah S, Katz JD.. (2021) Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3Kδ Immunomodulators., 64 (8.0): [PMID:33797901] [10.1021/acs.jmedchem.1c00237] |
Source
Source(1):