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ID: ALA1714498
Max Phase: Preclinical
Molecular Formula: C29H27FN2O3
Molecular Weight: 470.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12
Standard InChI: InChI=1S/C29H27FN2O3/c1-18-8-13-24-22(14-18)27-23(17-35-24)26(20-6-4-3-5-7-20)29(2)28(34)31(16-25(33)32(27)29)15-19-9-11-21(30)12-10-19/h3-14,23,26-27H,15-17H2,1-2H3/t23-,26+,27+,29-/m1/s1
Standard InChI Key: JVVVRLZIQOZMJB-CHRXXPTBSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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FGB Tbio Fibrinogen beta chain (74 Activities)
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Associated Targets(non-human)
mazF mRNA interferase MazF (968 Activities)
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Molecule Features
| Natural Product: No | 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
| 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: 470.54 | Molecular Weight (Monoisotopic): 470.2006 | AlogP: 4.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -0.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):