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ID: ALA3799221
Max Phase: Preclinical
Molecular Formula: C18H21N7O2
Molecular Weight: 367.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
Standard InChI: InChI=1S/C18H21N7O2/c1-3-26-13(27-4-2)9-25-18-14(16(19)22-10-23-18)15(24-25)12-7-11-5-6-20-17(11)21-8-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,20,21)(H2,19,22,23)
Standard InChI Key: PABMYTICQCKZAG-UHFFFAOYSA-N
Associated Targets(Human)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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MCF7 (126967 Activities)
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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: 367.41 | Molecular Weight (Monoisotopic): 367.1757 | AlogP: 2.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.65 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.74 |
References
| 1. Fraser C, Carragher NO, Unciti-Broceta A. (2016) eCF309: a potent, selective and cell-permeable mTOR inhibitor, 7 (3): [10.1039/C5MD00493D] |
| 2. Fraser C, Dawson JC, Dowling R, Houston DR, Weiss JT, Munro AF, Muir M, Harrington L, Webster SP, Frame MC, Brunton VG, Patton EE, Carragher NO, Unciti-Broceta A.. (2016) Rapid Discovery and Structure-Activity Relationships of Pyrazolopyrimidines That Potently Suppress Breast Cancer Cell Growth via SRC Kinase Inhibition with Exceptional Selectivity over ABL Kinase., 59 (10): [PMID:27115835] [10.1021/acs.jmedchem.6b00065] |
Source
Source(1):