ID: ALA2137746
Chembl Id: CHEMBL2137746
PubChem CID: 53301526
Max Phase: Preclinical
Molecular Formula: C27H27NO3S
Molecular Weight: 445.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2sc(-c3ccccc3O)c(-c3ccc(OCCN4CCCCC4)cc3)c2c1
Standard InChI: InChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2
Standard InChI Key: RZNIAKRFWKDGNV-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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| Molecular Weight: 445.58 | Molecular Weight (Monoisotopic): 445.1712 | AlogP: 6.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 8.62 | CX LogP: 5.73 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.59 |
| 1. PubChem BioAssay data set, |
Source(1):
