| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475002
Max Phase: Preclinical
Molecular Formula: C16H14F3N7O
Molecular Weight: 377.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C(F)(F)F)nc(N)nc21
Standard InChI: InChI=1S/C16H14F3N7O/c1-6(2)26-13-10(12(16(17,18)19)23-14(20)24-13)11(25-26)7-3-4-9-8(5-7)22-15(21)27-9/h3-6H,1-2H3,(H2,21,22)(H2,20,23,24)
Standard InChI Key: CREODQUBUNFTFH-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
mTORC2 162 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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: 377.33 | Molecular Weight (Monoisotopic): 377.1212 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 121.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 2.16 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.18 |
References
| 1. Ouvry G, Clary L, Tomas L, Aurelly M, Bonnary L, Borde E, Bouix-Peter C, Chantalat L, Defoin-Platel C, Deret S, Forissier M, Harris CS, Isabet T, Lamy L, Luzy AP, Pascau J, Soulet C, Taddei A, Taquet N, Thoreau E, Varvier E, Vial E, Hennequin LF.. (2019) Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors., 10 (11): [PMID:31749911] [10.1021/acsmedchemlett.9b00401] |
Source
Source(1):