| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2338395
Max Phase: Preclinical
Molecular Formula: C28H24N10O
Molecular Weight: 516.57
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(-c5ccccc5)nc4)cnn3c3[nH]ncc13)C2
Standard InChI: InChI=1S/C28H24N10O/c39-28(25-30-15-32-35-25)37-19-7-8-20(37)11-18(10-19)24-22-13-31-36-27(22)38-26(34-24)21(14-33-38)17-6-9-23(29-12-17)16-4-2-1-3-5-16/h1-6,9,12-15,18-20H,7-8,10-11H2,(H,31,36)(H,30,32,35)/t18-,19-,20+
Standard InChI Key: XDWRYVRDKJOART-OWZKRDHZSA-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: 516.57 | Molecular Weight (Monoisotopic): 516.2135 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.01 | CX Basic pKa: 3.71 | CX LogP: 2.24 | CX LogD: 2.22 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.22 |
References
| 1. Abdel-Magid AF.. (2013) Inhibition of mTOR Kinase and Cancer Treatment., 4 (3): [PMID:24900667] [10.1021/ml400056x] |
Source
Source(1):