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ID: ALA152575
Max Phase: Preclinical
Molecular Formula: C13H11N5O3
Molecular Weight: 285.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
Standard InChI: InChI=1S/C13H11N5O3/c19-9(20)6-18-7-14-10-11(18)16-13(17-12(10)21)15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,19,20)(H2,15,16,17,21)
Standard InChI Key: BCRLJJVCUZUELT-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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OVCAR-3 48710 Activities
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A498 42825 Activities
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HOP-62 47048 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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SW-620 52400 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
Thymidine kinase 140 Activities
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Thymidine kinase 131 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
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Mechanisms of Action
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Properties
| Molecular Weight: 285.26 | Molecular Weight (Monoisotopic): 285.0862 | AlogP: 1.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.16 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 0.85 | CX LogP: 1.81 | CX LogD: -1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -1.28 |
References
| 1. Xu H, Maga G, Focher F, Smith ER, Spadari S, Gambino J, Wright GE.. (1995) Synthesis, properties, and pharmacokinetic studies of N2-phenylguanine derivatives as inhibitors of herpes simplex virus thymidine kinases., 38 (1): [PMID:7837239] [10.1021/jm00001a010] |
| 2. PubChem BioAssay data set, |
Source
Source(2):