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ID: ALA4798527
Max Phase: Preclinical
Molecular Formula: C29H27F3N6O2
Molecular Weight: 548.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
Standard InChI: InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
Standard InChI Key: YHVHYWYQEFELOW-HZCBDIJESA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MDA-MB-435 38290 Activities
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HepG2 196354 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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HERG 29587 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase FRK 2284 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Tyrosine-protein kinase TXK 1590 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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Tyrosine kinase non-receptor protein 2 2836 Activities
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Tyrosine-protein kinase receptor TYRO3 2906 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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Ephrin type-A receptor 7 1002 Activities
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Ephrin type-A receptor 4 2022 Activities
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LIM domain kinase 1 2329 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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MAP kinase ERK2 25055 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Hs-578T 29457 Activities
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HCC1937 423 Activities
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BT-474 2113 Activities
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MDA-MB-415 112 Activities
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ZR-75-1 953 Activities
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NCI-H1437 152 Activities
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PC-9 1037 Activities
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A-375 9258 Activities
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MIA PaCa-2 5949 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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PLC-PRF-5 244 Activities
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SMMC-7721 5516 Activities
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Ramos 1218 Activities
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MV4-11 7307 Activities
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HeLa 62764 Activities
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DU-145 51482 Activities
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L02 4864 Activities
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Associated Targets(non-human)
Danio rerio 3092 Activities
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L929 3802 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 548.57 | Molecular Weight (Monoisotopic): 548.2148 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.25 | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: -1.12 |
References
| 1. Zhang CH,Chen K,Jiao Y,Li LL,Li YP,Zhang RJ,Zheng MW,Zhong L,Huang SZ,Song CL,Lin WT,Yang J,Xiang R,Peng B,Han JH,Lu GW,Wei YQ,Yang SY. (2016) From Lead to Drug Candidate: Optimization of 3-(Phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Derivatives as Agents for the Treatment of Triple Negative Breast Cancer., 59 (21.0): [PMID:27739679] [10.1021/acs.jmedchem.6b00943] |
Source
Source(1):