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ID: ALA4245415
Max Phase: Preclinical
Molecular Formula: C16H18N4O
Molecular Weight: 282.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1coc2ncnc(N(C)c3ccc(N(C)C)cc3)c12
Standard InChI: InChI=1S/C16H18N4O/c1-11-9-21-16-14(11)15(17-10-18-16)20(4)13-7-5-12(6-8-13)19(2)3/h5-10H,1-4H3
Standard InChI Key: DOCOOOTYBYUKKY-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
SK-OV-3 (52876 Activities)
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MDA-MB-435 (38290 Activities)
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A-431 (6446 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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Associated Targets(non-human)
A10 (235 Activities)
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Chorioallantoic membrane (375 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: 282.35 | Molecular Weight (Monoisotopic): 282.1481 | AlogP: 3.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.94 | CX LogP: 3.46 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.66 |
References
| 1. Devambatla RKV, Choudhary S, Ihnat M, Hamel E, Mooberry SL, Gangjee A.. (2018) Design, synthesis and preclinical evaluation of 5-methyl-N4-aryl-furo[2,3-d]pyrimidines as single agents with combination chemotherapy potential., 28 (18): [PMID:30098869] [10.1016/j.bmcl.2018.07.039] |
Source
Source(1):