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ID: ALA4548558
Max Phase: Preclinical
Molecular Formula: C14H19NO6
Molecular Weight: 297.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CNC(=O)[C@H](C)O
Standard InChI: InChI=1S/C14H19NO6/c1-4-8(2)14(19)21-10-5-6-12(17)20-11(10)7-15-13(18)9(3)16/h4-6,9-11,16H,7H2,1-3H3,(H,15,18)/b8-4+/t9-,10-,11-/m0/s1
Standard InChI Key: XZYKRDKKCJVLNQ-SPJFXFQZSA-N
Associated Targets(Human)
SF-295 48000 Activities
SF-268 49410 Activities
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NCI/ADR-RES 33767 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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MDA-MB-435 38290 Activities
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T47D 39041 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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A498 42825 Activities
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CAKI-1 44928 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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RPMI-8226 44974 Activities
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NCI-H226 44470 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 297.31 | Molecular Weight (Monoisotopic): 297.1212 | AlogP: -0.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: 2.09 |
References
| 1. Aljahdali AZ, Freedman SA, Scott J, Li M, O'Doherty GA.. (2019) Synthesis and direct comparison of the anticancer activities of phomopsolides D and E and two 7-oxa-/7-aza-analogues., 10 (7): [PMID:31391894] [10.1039/C9MD00121B] |
Source
Source(1):