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ID: ALA3357692
Max Phase: Preclinical
Molecular Formula: C20H31N5O2S
Molecular Weight: 405.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1
Standard InChI: InChI=1S/C20H31N5O2S/c1-16-20(17(2)24(4)21-16)22-28(26,27)19-9-7-18(8-10-19)6-5-11-25-14-12-23(3)13-15-25/h7-10,22H,5-6,11-15H2,1-4H3
Standard InChI Key: HXJGJUMJLVMARG-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
MRC5 9203 Activities
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Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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Glycylpeptide N-tetradecanoyltransferase 506 Activities
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Glycylpeptide N-tetradecanoyltransferase 27 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: 405.57 | Molecular Weight (Monoisotopic): 405.2198 | AlogP: 2.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.71 | CX Basic pKa: 8.33 | CX LogP: 0.66 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.89 |
References
| 1. Brand S, Norcross NR, Thompson S, Harrison JR, Smith VC, Robinson DA, Torrie LS, McElroy SP, Hallyburton I, Norval S, Scullion P, Stojanovski L, Simeons FR, van Aalten D, Frearson JA, Brenk R, Fairlamb AH, Ferguson MA, Wyatt PG, Gilbert IH, Read KD.. (2014) Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis., 57 (23): [PMID:25412409] [10.1021/jm500809c] |
| 2. (2015) N-myristoyl transferase inhibitors, |
Source
Source(2):