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ID: ALA517992
Max Phase: Preclinical
Molecular Formula: C29H28O9
Molecular Weight: 520.53
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1-O-Acetylmethyl Rocaglate
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](OC(C)=O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1
Standard InChI: InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1
Standard InChI Key: XGFHSPORRWHGPC-IDAMAFBJSA-N
Associated Targets(Human)
Col2 437 Activities
HUVEC 11049 Activities
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KB 17409 Activities
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LNCaP 8286 Activities
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Lu1 576 Activities
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Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 520.53 | Molecular Weight (Monoisotopic): 520.1733 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.75 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: -0.16 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: 1.56 |
References
| 1. Rivero-Cruz JF, Chai HB, Kardono LB, Setyowati FM, Afriatini JJ, Riswan S, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD.. (2004) Cytotoxic constituents of the twigs and leaves of Aglaia rubiginosa., 67 (3): [PMID:15043407] [10.1021/np0304417] |
Source
Source(1):