ID: ALA1549687
Chembl Id: CHEMBL1549687
Cas Number: 1164526-26-4
PubChem CID: 2041056
Max Phase: Preclinical
Molecular Formula: C19H19NO4
Molecular Weight: 325.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
Standard InChI: InChI=1S/C19H19NO4/c21-16-7-6-14-18(22)17(11-13-5-4-10-23-13)24-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2/b17-11-
Standard InChI Key: LGVPGNXEZJDHJJ-BOPFTXTBSA-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: 325.36 | Molecular Weight (Monoisotopic): 325.1314 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.91 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.46 | CX Basic pKa: 8.10 | CX LogP: 1.62 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.76 |
| 1. PubChem BioAssay data set, |
Source(1):
