ID: ALA3775504
Chembl Id: CHEMBL3775504
PubChem CID: 68295585
Max Phase: Preclinical
Molecular Formula: C23H23N7O3
Molecular Weight: 445.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)cc1
Standard InChI: InChI=1S/C23H23N7O3/c1-29(2)21(31)15-6-8-16(9-7-15)33-23-26-20(17-4-3-5-19-18(17)14-24-28-19)25-22(27-23)30-10-12-32-13-11-30/h3-9,14H,10-13H2,1-2H3,(H,24,28)
Standard InChI Key: HOLZLKJUQNXYRK-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 445.48 | Molecular Weight (Monoisotopic): 445.1862 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 2.51 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.81 |
| 1. Dugar S, Hollinger FP, Mahajan D, Sen S, Kuila B, Arora R, Pawar Y, Shinde V, Rahinj M, Kapoor KK, Bhumkar R, Rai S, Kulkarni R.. (2015) Discovery of Novel and Orally Bioavailable Inhibitors of PI3 Kinase Based on Indazole Substituted Morpholino-Triazines., 6 (12): [PMID:26713102] [10.1021/acsmedchemlett.5b00322] |
| 2. Mahajan D,Sen S,Kuila B,Sharma A,Arora R,Sagar M,Mahapatra AR,Gawade LB,Dugar S. (2020) Discovery and Development of SPR519 as a Potent, Selective, and Orally Bioavailable Inhibitor of PI3Kα and mTOR Kinases for the Treatment of Solid Tumors., 63 (19): [PMID:32897703] [10.1021/acs.jmedchem.0c01061] |
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