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ID: ALA4787515
Max Phase: Preclinical
Molecular Formula: C28H26F3N7O
Molecular Weight: 533.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
Standard InChI: InChI=1S/C28H26F3N7O/c1-17-6-8-21(35-27(39)19-4-3-5-20(14-19)28(29,30)31)15-18(17)7-9-23-24-25(32)33-16-34-26(24)38(36-23)22-10-12-37(2)13-11-22/h3-6,8,14-16,22H,10-13H2,1-2H3,(H,35,39)(H2,32,33,34)
Standard InChI Key: LQSGDXCDNZWTJN-UHFFFAOYSA-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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KCNH2 Tclin HERG (29587 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 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: 533.56 | Molecular Weight (Monoisotopic): 533.2151 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.96 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 4.65 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: -1.43 |
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] |
| 2. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B.. (2021) Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions., 64 (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180] |
Source
Source(1):