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ID: ALA4572049
Max Phase: Preclinical
Molecular Formula: C16H16ClN7O
Molecular Weight: 357.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
Standard InChI: InChI=1S/C16H16ClN7O/c1-2-3-6-24-14-11(13(17)21-15(18)22-14)12(23-24)8-4-5-10-9(7-8)20-16(19)25-10/h4-5,7H,2-3,6H2,1H3,(H2,19,20)(H2,18,21,22)
Standard InChI Key: RGOBXIPHRILFRR-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
mTORC2 162 Activities
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mTORC1 330 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 357.81 | Molecular Weight (Monoisotopic): 357.1105 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| 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: 2.20 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.31 |
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):