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ID: ALA2047247
Max Phase: Preclinical
Molecular Formula: C17H13ClN4
Molecular Weight: 308.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
Standard InChI: InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
Standard InChI Key: PUNTVOFUMRATBV-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
SR 39847 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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CCRF-CEM 65223 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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MDA-MB-435 38290 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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UO-31 46270 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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UACC-257 46019 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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EKVX 44102 Activities
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A549 127892 Activities
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RPMI-8226 44974 Activities
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HL-60(TB) 4309 Activities
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A-431 6446 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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Epidermal growth factor receptor erbB1 33727 Activities
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Thymidylate synthase 1651 Activities
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Dihydroorotate dehydrogenase 2737 Activities
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Associated Targets(non-human)
Dihydrofolate reductase 1415 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 1637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydroorotate dehydrogenase 710 Activities
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B16-F10 4610 Activities
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Mus musculus 284745 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: 308.77 | Molecular Weight (Monoisotopic): 308.0829 | AlogP: 4.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 6.02 | CX LogP: 4.18 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.69 |
References
| 1. Gangjee A, Zhao Y, Ihnat MA, Thorpe JE, Bailey-Downs LC, Kisliuk RL.. (2012) Novel tricyclic indeno[2,1-d]pyrimidines with dual antiangiogenic and cytotoxic activities as potent antitumor agents., 20 (14): [PMID:22739090] [10.1016/j.bmc.2012.05.068] |
| 2. (2016) Tricyclic compounds having cytostatic and/or cytotoxic activity and methods of use thereof, |
Source
Source(2):