| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA75188
Max Phase: Preclinical
Molecular Formula: C30H44N8O
Molecular Weight: 532.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C
Standard InChI: InChI=1S/C30H44N8O/c1-19-16-20(2)22(4)25(21(19)3)24-17-23-18-32-28(31-10-9-11-38-14-12-37(8)13-15-38)34-26(23)33-27(24)35-29(39)36-30(5,6)7/h16-18H,9-15H2,1-8H3,(H3,31,32,33,34,35,36,39)
Standard InChI Key: XTUXOBJKZJZVKD-UHFFFAOYSA-N
Associated Targets(Human)
Fibroblast growth factor receptor 331 Activities
Epidermal growth factor receptor erbB1 33727 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Insulin receptor 5558 Activities
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Associated Targets(non-human)
Platelet-derived growth factor receptor (PDGFr) 77 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: 532.74 | Molecular Weight (Monoisotopic): 532.3638 | AlogP: 4.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 8.04 | CX LogP: 5.09 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: -1.11 |
References
| 1. Hamby JM, Connolly CJ, Schroeder MC, Winters RT, Showalter HD, Panek RL, Major TC, Olsewski B, Ryan MJ, Dahring T, Lu GH, Keiser J, Amar A, Shen C, Kraker AJ, Slintak V, Nelson JM, Fry DW, Bradford L, Hallak H, Doherty AM.. (1997) Structure-activity relationships for a novel series of pyrido[2,3-d]pyrimidine tyrosine kinase inhibitors., 40 (15): [PMID:9240345] [10.1021/jm970367n] |
Source
Source(1):