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ID: ALA1432648
Max Phase: Preclinical
Molecular Formula: C20H25N5O3S2
Molecular Weight: 447.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C
Standard InChI: InChI=1S/C20H25N5O3S2/c1-14-12-18(15(2)24(14)3)19-13-29-20(23-22-19)21-16-4-6-17(7-5-16)30(26,27)25-8-10-28-11-9-25/h4-7,12H,8-11,13H2,1-3H3,(H,21,23)
Standard InChI Key: OOGTWHZBEYMNMO-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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HK1 Tchem Hexokinase type I (266 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 447.59 | Molecular Weight (Monoisotopic): 447.1399 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.78 | Np Likeness Score: -2.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):