ID: ALA1478754
Chembl Id: CHEMBL1478754
PubChem CID: 666429
Max Phase: Preclinical
Molecular Formula: C21H23NO3
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C
Standard InChI: InChI=1S/C21H23NO3/c1-20(2)17-6-4-5-7-18(17)22(12-13-23)21(20)11-10-15-14-16(24-3)8-9-19(15)25-21/h4-11,14,23H,12-13H2,1-3H3
Standard InChI Key: WCLXPBHKDKKIGY-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: 337.42 | Molecular Weight (Monoisotopic): 337.1678 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: 0.49 |
| 1. PubChem BioAssay data set, |
Source(1):
