| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1830236
Max Phase: Preclinical
Molecular Formula: C20H21ClN2O4S
Molecular Weight: 384.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2csc(Nc3ccc(C)cc3)n2)cc(OC)c1OC.Cl
Standard InChI: InChI=1S/C20H20N2O4S.ClH/c1-12-5-7-14(8-6-12)21-20-22-15(11-27-20)18(23)13-9-16(24-2)19(26-4)17(10-13)25-3;/h5-11H,1-4H3,(H,21,22);1H
Standard InChI Key: TUMMUSOWWHONFO-UHFFFAOYSA-N
Associated Targets(Human)
PPC-1 301 Activities
LNCaP 8286 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-375 9258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 384.46 | Molecular Weight (Monoisotopic): 384.1144 | AlogP: 4.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 1.14 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.98 |
References
| 1. Lu Y, Li CM, Wang Z, Chen J, Mohler ML, Li W, Dalton JT, Miller DD.. (2011) Design, synthesis, and SAR studies of 4-substituted methoxylbenzoyl-aryl-thiazoles analogues as potent and orally bioavailable anticancer agents., 54 (13): [PMID:21557538] [10.1021/jm2003427] |
Source
Source(1):