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ID: ALA3212152
Max Phase: Preclinical
Molecular Formula: C16H23N5O2S2
Molecular Weight: 381.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)N(O)C1N(/N=C/c2cccnc2)C(=S)SC1(C)C
Standard InChI: InChI=1S/C16H23N5O2S2/c1-4-5-9-18-14(22)21(23)13-16(2,3)25-15(24)20(13)19-11-12-7-6-8-17-10-12/h6-8,10-11,13,23H,4-5,9H2,1-3H3,(H,18,22)/b19-11+
Standard InChI Key: ZSWBHMSXAGLURZ-YBFXNURJSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
HepG2 196354 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 381.53 | Molecular Weight (Monoisotopic): 381.1293 | AlogP: 3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: 4.37 | CX LogP: 3.15 | CX LogD: 3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):