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ID: ALA209101
Max Phase: Preclinical
Molecular Formula: C24H25FN4O6S
Molecular Weight: 516.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21
Standard InChI: InChI=1S/C24H25FN4O6S/c1-3-27-14-19(24(32)33)23(31)18-12-20(25)22(13-21(18)27)28-8-10-29(11-9-28)36(34,35)17-6-4-16(5-7-17)26-15(2)30/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,30)(H,32,33)
Standard InChI Key: ONXIXHMYSNAGEX-UHFFFAOYSA-N
Associated Targets(Human)
HEY 175 Activities
MCF7 126967 Activities
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MDA-MB-435 38290 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nonstructural protein 1 33327 Activities
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Cruzipain 33337 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 516.55 | Molecular Weight (Monoisotopic): 516.1479 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.02 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.88 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -1.62 |
References
| 1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N.. (2006) Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents., 49 (15): [PMID:16854058] [10.1021/jm051296s] |
| 2. PubChem BioAssay data set, |
Source
Source(2):