| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544311
Max Phase: Preclinical
Molecular Formula: C27H23BrN4O2
Molecular Weight: 515.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc12
Standard InChI: InChI=1S/C27H23BrN4O2/c1-18-27(19(2)33)25-14-24(12-13-26(25)31(18)15-20-6-4-3-5-7-20)34-17-22-16-32(30-29-22)23-10-8-21(28)9-11-23/h3-14,16H,15,17H2,1-2H3
Standard InChI Key: SJXBIRVGNOAQRT-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 79 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mycobacterium tuberculosis 203094 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: 515.41 | Molecular Weight (Monoisotopic): 514.1004 | AlogP: 6.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -1.61 |
References
| 1. Sharma K, Tanwar O, Deora GS, Ali S, Alam MM, Zaman MS, Krishna VS, Sriram D, Akhter M.. (2019) Expansion of a novel lead targeting M. tuberculosis DHFR as antitubercular agents., 27 (7): [PMID:30827867] [10.1016/j.bmc.2019.02.053] |
Source
Source(1):