ID: ALA1982182
Max Phase: Preclinical
Molecular Formula: C10H10Cl2O4
Molecular Weight: 265.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C/C1=C(Cl)C(=O)[C@@H](Cl)[C@@]1(O)C(=O)OC
Standard InChI: InChI=1S/C10H10Cl2O4/c1-3-4-5-6(11)7(13)8(12)10(5,15)9(14)16-2/h3-4,8,15H,1-2H3/b4-3+/t8-,10-/m1/s1
Standard InChI Key: VFXXEEUGYINLKM-KHSHYHJCSA-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: 265.09 | Molecular Weight (Monoisotopic): 263.9956 | AlogP: 1.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.63 | CX Basic pKa: | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 1.39 |
| 1. PubChem BioAssay data set, |
| 2. Schulz B, Sucker J, Aust H, Krohn K, Ludewig K, Jones P, Doring D. (1995) Biologically active secondary metabolites of endophytic Pezicula species, 99 (8): [10.1016/S0953-7562(09)80766-1] |
Source(2):
