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ID: ALA3770709
Max Phase: Preclinical
Molecular Formula: C20H24N8O2
Molecular Weight: 408.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCC[C@H]3C(N)=O)cc1OCC2
Standard InChI: InChI=1S/C20H24N8O2/c1-12(2)28-20(23-11-24-28)14-10-26-6-7-30-16-8-17(22-9-13(16)19(26)25-14)27-5-3-4-15(27)18(21)29/h8-12,15H,3-7H2,1-2H3,(H2,21,29)/t15-/m0/s1
Standard InChI Key: YCKCPIYKXUJHQQ-HNNXBMFYSA-N
Associated Targets(Human)
Hepatocyte 2737 Activities
PI3-kinase p110-alpha subunit 12269 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 408.47 | Molecular Weight (Monoisotopic): 408.2022 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.98 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.69 | CX LogP: 1.47 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.12 |
References
| 1. Heffron TP, Heald RA, Ndubaku C, Wei B, Augistin M, Do S, Edgar K, Eigenbrot C, Friedman L, Gancia E, Jackson PS, Jones G, Kolesnikov A, Lee LB, Lesnick JD, Lewis C, McLean N, Mörtl M, Nonomiya J, Pang J, Price S, Prior WW, Salphati L, Sideris S, Staben ST, Steinbacher S, Tsui V, Wallin J, Sampath D, Olivero AG.. (2016) The Rational Design of Selective Benzoxazepin Inhibitors of the α-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326)., 59 (3): [PMID:26741947] [10.1021/acs.jmedchem.5b01483] |
Source
Source(1):