| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2338394
Max Phase: Preclinical
Molecular Formula: C26H23N11O
Molecular Weight: 505.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2
Standard InChI: InChI=1S/C26H23N11O/c38-26(23-31-13-32-35-23)36-16-2-3-17(36)10-15(9-16)21-18-5-6-29-24(18)37-25(34-21)19(12-33-37)14-1-4-20(30-11-14)22-27-7-8-28-22/h1,4-8,11-13,15-17,29H,2-3,9-10H2,(H,27,28)(H,31,32,35)/t15-,16-,17+
Standard InChI Key: LOQIPIKMODPFHY-OSYLJGHBSA-N
Associated Targets(Human)
mTORC1 330 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Properties
| Molecular Weight: 505.55 | Molecular Weight (Monoisotopic): 505.2087 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 149.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.01 | CX Basic pKa: 3.35 | CX LogP: 1.28 | CX LogD: 1.27 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -1.05 |
References
| 1. Abdel-Magid AF.. (2013) Inhibition of mTOR Kinase and Cancer Treatment., 4 (3): [PMID:24900667] [10.1021/ml400056x] |
Source
Source(1):