| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4800316
Max Phase: Preclinical
Molecular Formula: C47H53FN12O5
Molecular Weight: 885.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C47H53FN12O5/c48-31-8-10-32(11-9-31)51-47-53-38-27-50-41(25-35(38)44(56-47)59-19-16-30(29-61)17-20-59)54-40-14-12-33(26-49-40)58-23-21-57(22-24-58)18-3-1-2-7-42(62)52-37-6-4-5-34-36(37)28-60(46(34)65)39-13-15-43(63)55-45(39)64/h4-6,8-12,14,25-27,30,39,61H,1-3,7,13,15-24,28-29H2,(H,52,62)(H,49,50,54)(H,51,53,56)(H,55,63,64)
Standard InChI Key: ODJQZPLMAOELRA-UHFFFAOYSA-N
Associated Targets(Human)
HCC827 1172 Activities
NCI-H1975 4994 Activities
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A549 127892 Activities
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A-431 6446 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: 885.02 | Molecular Weight (Monoisotopic): 884.4246 | AlogP: 5.34 | #Rotatable Bonds: 15 |
| Polar Surface Area: 201.15 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 8.35 | CX LogP: 4.79 | CX LogD: 3.79 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.07 | Np Likeness Score: -1.03 |
References
| 1. Zhang H,Zhao HY,Xi XX,Liu YJ,Xin M,Mao S,Zhang JJ,Lu AX,Zhang SQ. (2020) Discovery of potent epidermal growth factor receptor (EGFR) degraders by proteolysis targeting chimera (PROTAC)., 189 [PMID:31951960] [10.1016/j.ejmech.2020.112061] |
Source
Source(1):