| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3765815
Max Phase: Preclinical
Molecular Formula: C31H38N4O5
Molecular Weight: 546.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCOC
Standard InChI: InChI=1S/C31H38N4O5/c1-37-7-9-39-27-14-25-26(15-28(27)40-10-8-38-2)32-19-33-29(25)34-24-5-3-23(4-6-24)30(36)35-31-16-20-11-21(17-31)13-22(12-20)18-31/h3-6,14-15,19-22H,7-13,16-18H2,1-2H3,(H,35,36)(H,32,33,34)
Standard InChI Key: WDSCXVWICBGGBP-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
A-431 (6446 Activities)
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NCI-H1975 (4994 Activities)
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A549 (127892 Activities)
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MCF7 (126967 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: 546.67 | Molecular Weight (Monoisotopic): 546.2842 | AlogP: 5.12 | #Rotatable Bonds: 12 |
| Polar Surface Area: 103.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.91 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: -0.92 |
References
| 1. Yu H, Li Y, Ge Y, Song Z, Wang C, Huang S, Jin Y, Han X, Zhen Y, Liu K, Zhou Y, Ma X.. (2016) Novel 4-anilinoquinazoline derivatives featuring an 1-adamantyl moiety as potent EGFR inhibitors with enhanced activity against NSCLC cell lines., 110 [PMID:26829280] [10.1016/j.ejmech.2016.01.045] |
Source
Source(1):