| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102617
Max Phase: Preclinical
Molecular Formula: C29H24N4OS
Molecular Weight: 476.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1C(c1nc(-c3ccccc3)n[nH]1)CS2
Standard InChI: InChI=1S/C29H24N4OS/c34-25-16-22(15-21-11-6-10-18-7-4-5-12-23(18)21)26(19-13-14-19)29-33(25)24(17-35-29)28-30-27(31-32-28)20-8-2-1-3-9-20/h1-12,16,19,24H,13-15,17H2,(H,30,31,32)
Standard InChI Key: KBLQVSYAWBYAGE-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 229 50 Activities
Associated Targets(non-human)
Chlamydia trachomatis 699 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: 476.61 | Molecular Weight (Monoisotopic): 476.1671 | AlogP: 5.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 1.65 | CX LogP: 6.29 | CX LogD: 6.27 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -0.68 |
References
| 1. Good JAD, Kulén M, Silver J, Krishnan KS, Bahnan W, Núñez-Otero C, Nilsson I, Wede E, de Groot E, Gylfe Å, Bergström S, Almqvist F, Almqvist F.. (2017) Thiazolino 2-Pyridone Amide Isosteres As Inhibitors of Chlamydia trachomatis Infectivity., 60 (22): [PMID:29053275] [10.1021/acs.jmedchem.7b00716] |
Source
Source(1):