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ID: ALA4746639
Max Phase: Preclinical
Molecular Formula: C30H38O8
Molecular Weight: 526.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)c1ccc(OC)cc1
Standard InChI: InChI=1S/C30H38O8/c1-16-20-13-21(32)24-29(15-37-17(2)31)12-6-11-28(3,4)22(29)14-23(33)30(24,25(16)34)26(20)38-27(35)18-7-9-19(36-5)10-8-18/h7-10,20-24,26,32-33H,1,6,11-15H2,2-5H3/t20-,21+,22-,23-,24+,26-,29+,30-/m1/s1
Standard InChI Key: VESHBCLTMVREIZ-MNKYEVJKSA-N
Associated Targets(Human)
ECa-109 cell line 1254 Activities
TE-1 337 Activities
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MGC-803 6426 Activities
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MCF7 126967 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 526.63 | Molecular Weight (Monoisotopic): 526.2567 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.44 | Np Likeness Score: 2.51 |
References
| 1. Huo JF,Hu TX,Dong YL,Zhao JZ,Liu XJ,Li LL,Zhang XY,Li YF,Liu HM,Ke Y,Wang C. (2020) Synthesis and in vitro and in vivo biological evaluation of novel derivatives of flexicaulin A as antiproliferative agents., 208 [PMID:32883640] [10.1016/j.ejmech.2020.112789] |
Source
Source(1):