ID: ALA376202
Chembl Id: CHEMBL376202
PubChem CID: 10226501
Max Phase: Preclinical
Molecular Formula: C27H28N2O3S
Molecular Weight: 460.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O
Standard InChI: InChI=1S/C27H28N2O3S/c1-32-26-9-8-19(15-23(26)27(30)31)16-28-12-10-20(11-13-28)24-18-29(17-21-5-4-14-33-21)25-7-3-2-6-22(24)25/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,30,31)
Standard InChI Key: ZERWJGDOIKPLKM-UHFFFAOYSA-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: 460.60 | Molecular Weight (Monoisotopic): 460.1821 | AlogP: 5.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.70 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 8.78 | CX LogP: 2.92 | CX LogD: 2.90 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.37 |
| 1. Fonquerna S, Miralpeix M, Pagès L, Puig C, Cardús A, Antón F, Cárdenas A, Vilella D, Aparici M, Calaf E, Prieto J, Gras J, Huerta JM, Warrellow G, Beleta J, Ryder H.. (2004) Synthesis and structure-activity relationships of novel histamine H1 antagonists: indolylpiperidinyl benzoic acid derivatives., 47 (25): [PMID:15566302] [10.1021/jm0498203] |
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