| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA538237
Max Phase: Preclinical
Molecular Formula: C16H19ClN6OS2
Molecular Weight: 374.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1.Cl
Standard InChI: InChI=1S/C16H18N6OS2.ClH/c1-16(2,3)8-4-5-9-11(6-8)25-15(19-9)21-12(23)10-7-24-14(20-10)22-13(17)18;/h4-7H,1-3H3,(H,19,21,23)(H4,17,18,20,22);1H
Standard InChI Key: OCHBNQXEEOHZLK-UHFFFAOYSA-N
Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 Activities
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: 374.50 | Molecular Weight (Monoisotopic): 374.0984 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 6.36 | CX LogP: 3.77 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -2.19 |
References
| 1. Schnur RC, Gallaschun RJ, Singleton DH, Grissom M, Sloan DE, Goodwin P, McNiff PA, Fliri AF, Mangano FM, Olson TH.. (1991) Quantitative structure-activity relationships of antitumor guanidinothiazolecarboxamides with survival enhancement for therapy in the 3LL Lewis lung carcinoma model., 34 (7): [PMID:2066970] [10.1021/jm00111a009] |
Source
Source(1):