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SID85201183
ID: ALA1702298
Chembl Id: CHEMBL1702298
PubChem CID: 44202267
Max Phase: Preclinical
Molecular Formula: C26H25NOS
Molecular Weight: 399.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)cc1
Standard InChI: InChI=1S/C26H25NOS/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2
Standard InChI Key: ZLJCFEHKTHXYOP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
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Calculated Properties
Molecular Weight: 399.56 | Molecular Weight (Monoisotopic): 399.1657 | AlogP: 6.71 | #Rotatable Bonds: 6 |
Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 8.94 | CX LogP: 6.41 | CX LogD: 4.86 |
Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.02 |
References
1. PubChem BioAssay data set, |
2. PubChem BioAssay data set, |