| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2348291
Max Phase: Preclinical
Molecular Formula: C16H18I2N2O4S
Molecular Weight: 588.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
Standard InChI: InChI=1S/C16H18I2N2O4S/c1-25(22,23)20-9-11(19)6-10-7-14(17)16(15(18)8-10)24-13-4-2-12(21)3-5-13/h2-5,7-8,11,20-21H,6,9,19H2,1H3/t11-/m0/s1
Standard InChI Key: WFHWLCVJBVCKQV-NSHDSACASA-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: 588.21 | Molecular Weight (Monoisotopic): 587.9077 | AlogP: 2.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.65 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 8.86 | CX LogP: 2.66 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -0.09 |
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):