ID: ALA1569992
Chembl Id: CHEMBL1569992
Cas Number: 488734-89-0
PubChem CID: 940003
Max Phase: Preclinical
Molecular Formula: C16H21NO5
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2
Standard InChI: InChI=1S/C16H21NO5/c1-12(2)16(18)17-13-3-4-14-15(11-13)22-10-8-20-6-5-19-7-9-21-14/h3-4,11H,1,5-10H2,2H3,(H,17,18)
Standard InChI Key: SHOAYIYXGKLRBB-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: 307.35 | Molecular Weight (Monoisotopic): 307.1420 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.91 |
| 1. PubChem BioAssay data set, |
Source(1):
