ID: ALA1620412
Chembl Id: CHEMBL1620412
Cas Number: 60-91-3
PubChem CID: 65535
Max Phase: Unknown
Molecular Formula: C18H22N2S
Molecular Weight: 298.45
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Synonyms from Alternative Forms(4): Diethazine hydrochloride | Diethazine hcl | RP 2987 | RP-2987
Canonical SMILES: CCN(CC)CCN1c2ccccc2Sc2ccccc21
Standard InChI: InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3
Standard InChI Key: LURMIKVZJSMXQE-UHFFFAOYSA-N
ALA1620412
DIETHAZINE HYDROCHLORIDE| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.45 | Molecular Weight (Monoisotopic): 298.1504 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.31 | CX LogP: 4.58 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.21 |
| 1. Kolaczkowski M, Kolaczkowska A, Motohashi N, Michalak K.. (2009) New high-throughput screening assay to reveal similarities and differences in inhibitory sensitivities of multidrug ATP-binding cassette transporters., 53 (4): [PMID:19188399] [10.1128/aac.00956-08] |
Source(1):
