| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA544286
Max Phase: Preclinical
Molecular Formula: C28H32ClF2N3O2S
Molecular Weight: 511.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NCCCCN2CC[C@@H]3C(C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1.Cl
Standard InChI: InChI=1S/C28H31F2N3O2S.ClH/c1-20-4-11-24(12-5-20)36(34,35)31-15-2-3-16-32-17-14-28-26(19-32)25-18-22(30)8-13-27(25)33(28)23-9-6-21(29)7-10-23;/h4-13,18,26,28,31H,2-3,14-17,19H2,1H3;1H/t26?,28-;/m1./s1
Standard InChI Key: AYGDZDJRDOWUHP-DPTRRNGNSA-N
Associated Targets(non-human)
Dopamine receptor 1304 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: 511.64 | Molecular Weight (Monoisotopic): 511.2105 | AlogP: 5.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.41 | CX Basic pKa: 7.91 | CX LogP: 5.31 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.46 |
References
| 1. Welch WM, Harbert CA, Sarges R, Weissman A, Koe BK.. (1986) Neuroleptics from the 4a,9b-trans-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole series. 3. Carboxamidoalkyl derivatives., 29 (10): [PMID:2876105] [10.1021/jm00160a053] |
Source
Source(1):