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ID: ALA2259704
Chembl Id: CHEMBL2259704
PubChem CID: 76311975
Max Phase: Preclinical
Molecular Formula: C30H56N2O8
Molecular Weight: 572.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNCCCCCCCCCCCCNC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC
Standard InChI: InChI=1S/C30H56N2O8/c1-29(2)37-25-23(33-5)21(35-27(25)39-29)19-31-17-15-13-11-9-7-8-10-12-14-16-18-32-20-22-24(34-6)26-28(36-22)40-30(3,4)38-26/h21-28,31-32H,7-20H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+
Standard InChI Key: FYHVXCHORCBXTP-KHFCRRTKSA-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: 572.78 | Molecular Weight (Monoisotopic): 572.4037 | AlogP: 3.85 | #Rotatable Bonds: 19 |
Polar Surface Area: 97.90 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 10.22 | CX LogP: 4.70 | CX LogD: -0.18 |
Aromatic Rings: ┄ | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: 0.56 |
1. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD. (2004) INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS, 13 (8): [10.1007/s00044-004-0112-9] |
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