ID: ALA1722206
Chembl Id: CHEMBL1722206
PubChem CID: 44202257
Max Phase: Preclinical
Molecular Formula: C26H27NO3S
Molecular Weight: 433.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)c1
Standard InChI: InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
Standard InChI Key: GSFVSUDIBTYRBH-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 |
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| Molecular Weight: 433.57 | Molecular Weight (Monoisotopic): 433.1712 | AlogP: 6.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 30.93 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.76 | CX LogP: 5.69 | CX LogD: 4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.85 |
| 1. PubChem BioAssay data set, |
Source(1):
