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ID: ALA4103670
Max Phase: Preclinical
Molecular Formula: C16H12N4O
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2ccccc2)cn1)c1cncnc1
Standard InChI: InChI=1S/C16H12N4O/c21-16(14-8-17-11-18-9-14)20-15-7-6-13(10-19-15)12-4-2-1-3-5-12/h1-11H,(H,19,20,21)
Standard InChI Key: HSBPIJQAITYVQJ-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
BT-20 503 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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SF-268 49410 Activities
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SNB-19 46794 Activities
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U-251 51189 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW480 6023 Activities
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AN3-CA 214 Activities
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HEC-1-A 18 Activities
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MFE-280 151 Activities
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MFE-296 97 Activities
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RL95-2 67 Activities
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SK-UT-1 149 Activities
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T98G 1524 Activities
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U-87 MG 3946 Activities
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CCRF-CEM 65223 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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UACC-62 47335 Activities
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PANC-1 6144 Activities
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CWR22R 2180 Activities
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DU-145 51482 Activities
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LNCaP 8286 Activities
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PC-3 62116 Activities
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VCaP 1078 Activities
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786-0 47912 Activities
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A498 42825 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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Associated Targets(non-human)
MDCK-II 565 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: 276.30 | Molecular Weight (Monoisotopic): 276.1011 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 2.26 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.43 |
References
| 1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH.. (2017) Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms., 27 (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063] |
Source
Source(1):