| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435029
Max Phase: Preclinical
Molecular Formula: C21H25N5O3S
Molecular Weight: 427.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cccc(O)c3)nc12
Standard InChI: InChI=1S/C21H25N5O3S/c1-13-11-28-8-6-25(13)18-17-20(24-21(23-18)26-7-9-29-12-14(26)2)30-19(22-17)15-4-3-5-16(27)10-15/h3-5,10,13-14,27H,6-9,11-12H2,1-2H3/t13-,14+/m1/s1
Standard InChI Key: LMQLLTCGLMHNRO-KGLIPLIRSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Associated Targets(non-human)
Serine/threonine-protein kinase mTOR 114 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: 427.53 | Molecular Weight (Monoisotopic): 427.1678 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 3.94 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -0.76 |
References
| 1. Bonazzi S, Goold CP, Gray A, Thomsen NM, Nunez J, Karki RG, Gorde A, Biag JD, Malik HA, Sun Y, Liang G, Lubicka D, Salas S, Labbe-Giguere N, Keaney EP, McTighe S, Liu S, Deng L, Piizzi G, Lombardo F, Burdette D, Dodart JC, Wilson CJ, Peukert S, Curtis D, Hamann LG, Murphy LO.. (2020) Discovery of a Brain-Penetrant ATP-Competitive Inhibitor of the Mechanistic Target of Rapamycin (mTOR) for CNS Disorders., 63 (3): [PMID:31955578] [10.1021/acs.jmedchem.9b01398] |
Source
Source(1):