| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2348290
Max Phase: Preclinical
Molecular Formula: C22H27I2N3O4
Molecular Weight: 651.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](CNC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
Standard InChI: InChI=1S/C22H27I2N3O4/c23-19-12-15(13-20(24)22(19)31-18-3-1-17(28)2-4-18)11-16(25)14-26-21(29)5-6-27-7-9-30-10-8-27/h1-4,12-13,16,28H,5-11,14,25H2,(H,26,29)/t16-/m0/s1
Standard InChI Key: CSQGYQISXCTURZ-INIZCTEOSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 651.28 | Molecular Weight (Monoisotopic): 651.0091 | AlogP: 3.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.05 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 8.91 | CX LogP: 3.06 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.53 |
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):