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ID: ALA1834283
Max Phase: Preclinical
Molecular Formula: C35H63FO5
Molecular Weight: 582.88
Molecule Type: Small molecule
Associated Items:
ID: ALA1834283
Max Phase: Preclinical
Molecular Formula: C35H63FO5
Molecular Weight: 582.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](CF)OC2=O)O1
Standard InChI: InChI=1S/C35H63FO5/c1-2-3-4-5-6-7-11-14-17-20-23-31(37)33-25-26-34(41-33)32(38)24-21-18-15-12-9-8-10-13-16-19-22-29-27-30(28-36)40-35(29)39/h27,30-34,37-38H,2-26,28H2,1H3/t30-,31-,32-,33-,34-/m1/s1
Standard InChI Key: RHGSNTAYBMYTJF-SLXQPGMDSA-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: 582.88 | Molecular Weight (Monoisotopic): 582.4660 | AlogP: 9.07 | #Rotatable Bonds: 27 |
Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 10.32 | CX LogD: 10.32 |
Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.07 | Np Likeness Score: 1.38 |
1. Kojima N, Suga Y, Hayashi H, Yamori T, Yoshimitsu T, Tanaka T.. (2011) Design and synthesis of C35-fluorinated solamins and their growth inhibitory activities against human cancer cell lines., 21 (19): [PMID:21875800] [10.1016/j.bmcl.2011.08.011] |
2. Kojima N, Abe M, Suga Y, Ohtsuki K, Tanaka T, Iwasaki H, Yamashita M, Miyoshi H.. (2013) Critical role of a methyl group on the γ-lactone ring of annonaceous acetogenins in the potent inhibition of mitochondrial complex I., 23 (5): [PMID:23375227] [10.1016/j.bmcl.2013.01.018] |
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