| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2348285
Max Phase: Preclinical
Molecular Formula: C19H22I2N2O4
Molecular Weight: 596.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
Standard InChI: InChI=1S/C19H22I2N2O4/c1-11(2)22-19(26)23-13(10-24)7-12-8-16(20)18(17(21)9-12)27-15-5-3-14(25)4-6-15/h3-6,8-9,11,13,24-25H,7,10H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
Standard InChI Key: WZWDIEKJTXDSDJ-ZDUSSCGKSA-N
Associated Targets(Human)
HeLa (62764 Activities)
PCNA Tchem Proliferating cell nuclear antigen (81 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 596.20 | Molecular Weight (Monoisotopic): 595.9669 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.67 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: -0.15 |
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):