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ID: ALA4747323
Max Phase: Preclinical
Molecular Formula: C29H34Cl2O7
Molecular Weight: 565.49
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(Cl)cc1Cl
Standard InChI: InChI=1S/C29H34Cl2O7/c1-14-18-11-20(33)23-28(13-37-15(2)32)9-5-8-27(3,4)21(28)12-22(34)29(23,24(14)35)25(18)38-26(36)17-7-6-16(30)10-19(17)31/h6-7,10,18,20-23,25,33-34H,1,5,8-9,11-13H2,2-4H3/t18-,20+,21-,22-,23+,25-,28+,29-/m1/s1
Standard InChI Key: YDFWWPUCXFRUIB-UYRIERQWSA-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: 565.49 | Molecular Weight (Monoisotopic): 564.1682 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: 2.17 |
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):