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ID: ALA1313353
Max Phase: Preclinical
Molecular Formula: C21H25ClFN5O2
Molecular Weight: 433.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
Standard InChI: InChI=1S/C21H25ClFN5O2/c1-13-7-4-5-10-27(13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)8-6-9-16(14)23/h6,8-9,13H,4-5,7,10-12H2,1-3H3
Standard InChI Key: CYJYOLWIHVNJIC-UHFFFAOYSA-N
Associated Targets(Human)
BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
CASP7 Tchem Caspase-7 (3146 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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NS1 Nonstructural protein 1 (33327 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
| 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: 433.92 | Molecular Weight (Monoisotopic): 433.1681 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.40 | CX LogP: 3.21 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):