| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2338396
Max Phase: Preclinical
Molecular Formula: C29H26N10O
Molecular Weight: 530.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2c1c([C@@H]1C[C@H]3CC[C@@H](C1)N3C(=O)c1nnc[nH]1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
Standard InChI: InChI=1S/C29H26N10O/c1-16-24-25(19-11-20-8-9-21(12-19)38(20)29(40)26-31-15-32-36-26)34-27-22(14-33-39(27)28(24)37-35-16)18-7-10-23(30-13-18)17-5-3-2-4-6-17/h2-7,10,13-15,19-21H,8-9,11-12H2,1H3,(H,35,37)(H,31,32,36)/t19-,20-,21+
Standard InChI Key: BUOZDMLNVZSXNY-MZADTFQBSA-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: 530.60 | Molecular Weight (Monoisotopic): 530.2291 | AlogP: 4.31 | #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: 2.37 | CX LogD: 2.35 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.18 |
References
| 1. Abdel-Magid AF.. (2013) Inhibition of mTOR Kinase and Cancer Treatment., 4 (3): [PMID:24900667] [10.1021/ml400056x] |
Source
Source(1):