| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2348306
Max Phase: Preclinical
Molecular Formula: C17H17I2NO4
Molecular Weight: 553.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
Standard InChI: InChI=1S/C17H17I2NO4/c1-10(22)20-12(9-21)6-11-7-15(18)17(16(19)8-11)24-14-4-2-13(23)3-5-14/h2-5,7-8,12,21,23H,6,9H2,1H3,(H,20,22)/t12-/m0/s1
Standard InChI Key: KVALZQMAVYLNPJ-LBPRGKRZSA-N
Associated Targets(Human)
PCNA Tchem Proliferating cell nuclear antigen (81 Activities)
HeLa (62764 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: 553.13 | Molecular Weight (Monoisotopic): 552.9247 | AlogP: 3.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.67 | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: 0.37 |
References
| 1. Actis M, Inoue A, Evison B, Perry S, Punchihewa C, Fujii N.. (2013) Small molecule inhibitors of PCNA/PIP-box interaction suppress translesion DNA synthesis., 21 (7): [PMID:23395113] [10.1016/j.bmc.2013.01.022] |
Source
Source(1):