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ID: ALA1642694
Max Phase: Preclinical
Molecular Formula: C22H19N3O6
Molecular Weight: 421.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-648589
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2nc1O
Standard InChI: InChI=1S/C22H19N3O6/c1-11-8-9-12(2)15(10-11)25-21(29)18(26)16(19(27)22(30)31-3)17-20(28)24-14-7-5-4-6-13(14)23-17/h4-10,16H,1-3H3,(H,24,28)(H,25,29)
Standard InChI Key: DDSUQCVZFVLSPP-UHFFFAOYSA-N
Associated Targets(Human)
Growth factor receptor-bound protein 7 89 Activities
MDA-N 28205 Activities
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SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 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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Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 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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MDA-MB-231 73002 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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M14 47487 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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BT-549 31254 Activities
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LOX IMVI 44321 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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EKVX 44102 Activities
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MCF7 126967 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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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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MDA-MB-435 38290 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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RXF 393 41971 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: 421.41 | Molecular Weight (Monoisotopic): 421.1274 | AlogP: 1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.55 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.44 | CX Basic pKa: 0.48 | CX LogP: 4.77 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.80 |
References
| 1. Ambaye ND, Gunzburg MJ, Lim RC, Price JT, Wilce MC, Wilce JA.. (2011) Benzopyrazine derivatives: A novel class of growth factor receptor bound protein 7 antagonists., 19 (1): [PMID:21134757] [10.1016/j.bmc.2010.10.030] |
| 2. PubChem BioAssay data set, |
Source
Source(2):