ID: ALA2000224
Chembl Id: CHEMBL2000224
Max Phase: Preclinical
Molecular Formula: C28H39N3O8
Molecular Weight: 545.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
Standard InChI: InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12?
Standard InChI Key: XYFFWTYOFPSZRM-FFFKWXGKSA-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: 545.63 | Molecular Weight (Monoisotopic): 545.2737 | AlogP: 1.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 180.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 2.57 |
| 1. PubChem BioAssay data set, |
Source(1):
