| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191448
Max Phase: Preclinical
Molecular Formula: C18H22BrI2N3O2
Molecular Weight: 646.11
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1c(I)cc(CCNC(=O)c2cc(Br)c[nH]2)cc1I
Standard InChI: InChI=1S/C18H22BrI2N3O2/c1-24(2)6-3-7-26-17-14(20)8-12(9-15(17)21)4-5-22-18(25)16-10-13(19)11-23-16/h8-11,23H,3-7H2,1-2H3,(H,22,25)
Standard InChI Key: OLNSMUVIVOISRL-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-3 48710 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 646.11 | Molecular Weight (Monoisotopic): 644.8985 | AlogP: 4.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 57.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 4.61 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: -0.68 |
References
| 1. Freire VF, Gubiani JR, Spencer TM, Hajdu E, Ferreira AG, Ferreira DAS, de Castro Levatti EV, Burdette JE, Camargo CH, Tempone AG, Berlinck RGS.. (2022) Feature-Based Molecular Networking Discovery of Bromopyrrole Alkaloids from the Marine Sponge Agelas dispar., 85 (5.0): [PMID:35427139] [10.1021/acs.jnatprod.2c00094] |
Source
Source(1):