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ID: ALA1795953
Max Phase: Preclinical
Molecular Formula: C31H34ClN3O3S
Molecular Weight: 564.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-])C1CCCCC1
Standard InChI: InChI=1S/C31H34ClN3O3S/c1-34(25-11-3-2-4-12-25)18-8-17-33-30(36)23-15-16-29-27(20-23)35(21-22-9-7-10-24(32)19-22)31(37)26-13-5-6-14-28(26)39(29)38/h5-7,9-10,13-16,19-20,25H,2-4,8,11-12,17-18,21H2,1H3,(H,33,36)
Standard InChI Key: TXKVTAKWTSZFNW-UHFFFAOYSA-N
Associated Targets(non-human)
L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase 54 Activities
Mycobacterium tuberculosis 203094 Activities
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Vero 26788 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: 564.15 | Molecular Weight (Monoisotopic): 563.2009 | AlogP: 6.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.71 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.27 | CX LogP: 5.05 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -1.31 |
References
| 1. Newton GL, Buchmeier N, La Clair JJ, Fahey RC.. (2011) Evaluation of NTF1836 as an inhibitor of the mycothiol biosynthetic enzyme MshC in growing and non-replicating Mycobacterium tuberculosis., 19 (13): [PMID:21665483] [10.1016/j.bmc.2011.05.028] |
Source
Source(1):