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ID: ALA3212539
Max Phase: Preclinical
Molecular Formula: C28H25N3O8
Molecular Weight: 531.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2cc3c(COC(C)=O)cnc(C)c3o/c2=N\c2cccc(C(=O)O)c2)c(OC)c1
Standard InChI: InChI=1S/C28H25N3O8/c1-15-25-21(18(13-29-15)14-38-16(2)32)12-22(26(33)31-23-9-8-20(36-3)11-24(23)37-4)27(39-25)30-19-7-5-6-17(10-19)28(34)35/h5-13H,14H2,1-4H3,(H,31,33)(H,34,35)/b30-27-
Standard InChI Key: CILJAWYPIOKZCS-IKPAITLHSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Flap endonuclease 1 12055 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Dual specificity protein phosphatase 6 459 Activities
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Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 531.52 | Molecular Weight (Monoisotopic): 531.1642 | AlogP: 4.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 149.55 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 4.89 | CX LogP: 2.21 | CX LogD: 0.16 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):