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ID: ALA1578375
Max Phase: Preclinical
Molecular Formula: C21H27N5O2
Molecular Weight: 381.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
Standard InChI: InChI=1S/C21H27N5O2/c1-23-10-12-26(13-11-23)9-8-22-20(27)18-14-16-19(24(18)2)15-6-4-5-7-17(15)25(3)21(16)28/h4-7,14H,8-13H2,1-3H3,(H,22,27)
Standard InChI Key: VMFBHJUXUPQBBM-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HepG2 (196354 Activities)
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GMNN Tbio Geminin (128009 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
lef Anthrax lethal factor (7585 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 381.48 | Molecular Weight (Monoisotopic): 381.2165 | AlogP: 1.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: 0.69 | CX LogD: 0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):