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ID: ALA1326008
Max Phase: Preclinical
Molecular Formula: C21H25NO7
Molecular Weight: 403.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
Standard InChI: InChI=1S/C21H25NO7/c1-10-11(2)20(26)28-18-13-6-7-21(4,5)29-14(13)8-15(17(10)18)27-9-16(23)22-12(3)19(24)25/h8,12H,6-7,9H2,1-5H3,(H,22,23)(H,24,25)/t12-/m0/s1
Standard InChI Key: VTWLOQSUSUMMTA-LBPRGKRZSA-N
Associated Targets(Human)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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tem-1 Beta-lactamase (217 Activities)
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blaIMP-1 Beta-lactamase (551 Activities)
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bla(tem-2) Beta Lactamase (819 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: 403.43 | Molecular Weight (Monoisotopic): 403.1631 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.07 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.89 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: -1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: 0.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):