| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744882
Max Phase: Preclinical
Molecular Formula: C14H10Cl2N6O
Molecular Weight: 349.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(-c2nnn[nH]2)c1)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C14H10Cl2N6O/c15-11-5-4-10(7-12(11)16)18-14(23)17-9-3-1-2-8(6-9)13-19-21-22-20-13/h1-7H,(H2,17,18,23)(H,19,20,21,22)
Standard InChI Key: UJWKCNFIGDPKGE-UHFFFAOYSA-N
Associated Targets(non-human)
S-sulfocysteine synthase 20 Activities
O-acetylserine sulfhydrylase 237 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 349.18 | Molecular Weight (Monoisotopic): 348.0293 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.59 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -2.30 |
References
| 1. Brunner K,Maric S,Reshma RS,Almqvist H,Seashore-Ludlow B,Gustavsson AL,Poyraz Ö,Yogeeswari P,Lundbäck T,Vallin M,Sriram D,Schnell R,Schneider G. (2016) Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis., 59 (14): [PMID:27379713] [10.1021/acs.jmedchem.6b00674] |
| 2. Brunner K, Steiner EM, Reshma RS, Sriram D, Schnell R, Schneider G.. (2017) Profiling of in vitro activities of urea-based inhibitors against cysteine synthases from Mycobacterium tuberculosis., 27 (19): [PMID:28882483] [10.1016/j.bmcl.2017.08.039] |
Source
Source(1):