| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386856
Max Phase: Preclinical
Molecular Formula: C27H25N9O
Molecular Weight: 491.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
Standard InChI: InChI=1S/C27H25N9O/c28-24-26-30-13-23(17-6-9-21(29-12-17)16-4-2-1-3-5-16)35(26)14-22(33-24)18-10-19-7-8-20(11-18)36(19)27(37)25-31-15-32-34-25/h1-6,9,12-15,18-20H,7-8,10-11H2,(H2,28,33)(H,31,32,34)/t18-,19-,20+
Standard InChI Key: ZLCNPQUYKAHNGY-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: 491.56 | Molecular Weight (Monoisotopic): 491.2182 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: 3.81 | CX LogP: 1.21 | CX LogD: 1.18 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.88 |
References
| 1. Rosse G.. (2013) Imidazopyrazine Derivatives As Inhibitors of mTOR., 4 (6): [PMID:24900697] [10.1021/ml400139e] |
Source
Source(1):