ID: ALA198216
Chembl Id: CHEMBL198216
PubChem CID: 11574985
Max Phase: Preclinical
Molecular Formula: C24H28N4O2
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
Standard InChI: InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m1/s1
Standard InChI Key: DXVUFDJAEHWWRG-QGZVFWFLSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 404.51 | Molecular Weight (Monoisotopic): 404.2212 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.50 | CX Basic pKa: 8.34 | CX LogP: 3.84 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -0.64 |
| 1. Smid P, Coolen HK, Keizer HG, van Hes R, de Moes JP, den Hartog AP, Stork B, Plekkenpol RH, Niemann LC, Stroomer CN, Tulp MT, van Stuivenberg HH, McCreary AC, Hesselink MB, Herremans AH, Kruse CG.. (2005) Synthesis, structure-activity relationships, and biological properties of 1-heteroaryl-4-[omega-(1H-indol-3-yl)alkyl]piperazines, novel potential antipsychotics combining potent dopamine D2 receptor antagonism with potent serotonin reuptake inhibition., 48 (22): [PMID:16250644] [10.1021/jm050148z] |
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