| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2148041
Max Phase: Preclinical
Molecular Formula: C25H22N4O2
Molecular Weight: 410.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1cccc(Nc2nc(NCc3ccccc3)nc3cc(OC)c(OC)cc23)c1
Standard InChI: InChI=1S/C25H22N4O2/c1-4-17-11-8-12-19(13-17)27-24-20-14-22(30-2)23(31-3)15-21(20)28-25(29-24)26-16-18-9-6-5-7-10-18/h1,5-15H,16H2,2-3H3,(H2,26,27,28,29)
Standard InChI Key: GLNOFHHGOQCQNQ-UHFFFAOYSA-N
Associated Targets(Human)
SK-HEP1 (1155 Activities)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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CIP2A Tbio Protein CIP2A (21 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 410.48 | Molecular Weight (Monoisotopic): 410.1743 | AlogP: 4.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 5.17 | CX LogD: 5.13 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.25 |
References
| 1. Chen KF, Pao KC, Su JC, Chou YC, Liu CY, Chen HJ, Huang JW, Kim I, Shiau CW.. (2012) Development of erlotinib derivatives as CIP2A-ablating agents independent of EGFR activity., 20 (20): [PMID:22980218] [10.1016/j.bmc.2012.08.039] |
Source
Source(1):