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ID: ALA5178703
Max Phase: Preclinical
Molecular Formula: C30H30FN9O3
Molecular Weight: 583.63
Associated Items:
Representations
Canonical SMILES: CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C
Standard InChI: InChI=1S/C30H30FN9O3/c1-4-42-26-13-23-21(12-24(26)37-30(41)22(31)11-20-6-5-9-39(20)3)29(33-15-32-23)36-19-7-8-25(18(2)10-19)43-28-14-27-38-35-17-40(27)16-34-28/h7-8,10-17,20H,4-6,9H2,1-3H3,(H,37,41)(H,32,33,36)/b22-11-/t20-/m1/s1
Standard InChI Key: BQKAPRHCWWQTIM-OERAWDQMSA-N
Associated Targets(Human)
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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NCI-N87 (850 Activities)
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BT-474 (2113 Activities)
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NCI-H441 (233 Activities)
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SK-BR-3 (5175 Activities)
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MDA-MB-468 (9477 Activities)
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ES-2 (58 Activities)
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MFE-280 (151 Activities)
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NUGC-4 (61 Activities)
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COLO-678 (114 Activities)
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Associated Targets(non-human)
BaF3 (4657 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 583.63 | Molecular Weight (Monoisotopic): 583.2456 | AlogP: 5.20 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.69 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.90 | CX Basic pKa: 8.16 | CX LogP: 3.10 | CX LogD: 2.26 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -1.29 |
References
| 1. Li D, Tu Y, Jin K, Duan L, Hong Y, Xu J, Chen N, Zhang Z, Zuo H, Gong W, Zhang J, Wang Q, Qian H, Wang X, Ke Y, Xia G.. (2022) Discovery of SPH5030, a Selective, Potent, and Irreversible Tyrosine Kinase Inhibitor for HER2-Amplified and HER2-Mutant Cancer Treatment., 65 (7.0): [PMID:35319895] [10.1021/acs.jmedchem.1c00710] |
Source
Source(1):