| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1939840
Max Phase: Preclinical
Molecular Formula: C19H12O4
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-158109
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1ccc2c(-c3ccccc3O)c3ccc(O)cc3oc-2c1
Standard InChI: InChI=1S/C19H12O4/c20-11-5-7-14-17(9-11)23-18-10-12(21)6-8-15(18)19(14)13-3-1-2-4-16(13)22/h1-10,20,22H
Standard InChI Key: DTORADINSJYOQB-UHFFFAOYSA-N
Associated Targets(Human)
GNB1 Tbio Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (71 Activities)
Associated Targets(non-human)
rmlD dTDP-4-dehydrorhamnose reductase (49 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 304.30 | Molecular Weight (Monoisotopic): 304.0736 | AlogP: 3.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.41 | CX Basic pKa: 2.94 | CX LogP: 3.05 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: 0.88 |
References
| 1. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094] |
| 2. (2010) Compositions and methods for inhibiting g protein signaling, |
Source
Source(2):