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ID: ALA4250191
Max Phase: Preclinical
Molecular Formula: C15H15N3O2
Molecular Weight: 269.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C)c2ncnc3occ(C)c23)cc1
Standard InChI: InChI=1S/C15H15N3O2/c1-10-8-20-15-13(10)14(16-9-17-15)18(2)11-4-6-12(19-3)7-5-11/h4-9H,1-3H3
Standard InChI Key: UVZUIESPIIIPQW-UHFFFAOYSA-N
Associated Targets(Human)
SF-295 48000 Activities
U-251 51189 Activities
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OVCAR-5 45555 Activities
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OVCAR-3 48710 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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COLO 205 50209 Activities
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SW-620 52400 Activities
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MDA-MB-231 73002 Activities
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NCI-H522 44358 Activities
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NCI-H23 49055 Activities
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A498 42825 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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A-431 6446 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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HeLa 62764 Activities
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Tubulin 5180 Activities
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CCRF-CEM 65223 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SF-268 49410 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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IGROV-1 47897 Activities
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OVCAR-4 44535 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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MDA-MB-468 9477 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Chorioallantoic membrane 375 Activities
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Tubulin 2175 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: 269.30 | Molecular Weight (Monoisotopic): 269.1164 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.39 | 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: 1.95 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.60 |
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] |
| 2. Devambatla RK, Namjoshi OA, Choudhary S, Hamel E, Shaffer CV, Rohena CC, Mooberry SL, Gangjee A.. (2016) Design, Synthesis, and Preclinical Evaluation of 4-Substituted-5-methyl-furo[2,3-d]pyrimidines as Microtubule Targeting Agents That Are Effective against Multidrug Resistant Cancer Cells., 59 (12): [PMID:27213719] [10.1021/acs.jmedchem.6b00237] |
Source
Source(1):