| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562850
Max Phase: Preclinical
Molecular Formula: C18H22N6O2
Molecular Weight: 354.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
Standard InChI: InChI=1S/C18H22N6O2/c19-15-2-1-12(10-20-15)16-14-9-13-11-26-8-5-24(13)17(14)22-18(21-16)23-3-6-25-7-4-23/h1-2,10,13H,3-9,11H2,(H2,19,20)/t13-/m1/s1
Standard InChI Key: BZNSXRRFSXPCLY-CYBMUJFWSA-N
Associated Targets(Human)
mTORC2 162 Activities
mTORC1 330 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase mTOR 13850 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PI3-kinase p110-alpha/p85-alpha 2589 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.41 | Molecular Weight (Monoisotopic): 354.1804 | AlogP: 0.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.20 | CX LogP: 1.78 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.75 |
References
| 1. Borsari C, Rageot D, Dall'Asen A, Bohnacker T, Melone A, Sele AM, Jackson E, Langlois JB, Beaufils F, Hebeisen P, Fabbro D, Hillmann P, Wymann MP.. (2019) A Conformational Restriction Strategy for the Identification of a Highly Selective Pyrimido-pyrrolo-oxazine mTOR Inhibitor., 62 (18): [PMID:31465220] [10.1021/acs.jmedchem.9b00972] |
Source
Source(1):