Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA2146873
Max Phase: Preclinical
Molecular Formula: C23H24FN3O2
Molecular Weight: 393.46
Molecule Type: Small molecule
Associated Items:
ID: ALA2146873
Max Phase: Preclinical
Molecular Formula: C23H24FN3O2
Molecular Weight: 393.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
Standard InChI: InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
Standard InChI Key: XPHJICKYBJRKLW-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 393.46 | Molecular Weight (Monoisotopic): 393.1853 | AlogP: 2.77 | #Rotatable Bonds: 6 |
Polar Surface Area: 56.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 3.62 | CX LogD: 3.15 |
Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.89 |
1. Tang H, Walsh SP, Yan Y, de Jesus RK, Shahripour A, Teumelsan N, Zhu Y, Ha S, Owens KA, Thomas-Fowlkes BS, Felix JP, Liu J, Kohler M, Priest BT, Bailey T, Brochu R, Alonso-Galicia M, Kaczorowski GJ, Roy S, Yang L, Mills SG, Garcia ML, Pasternak A.. (2012) Discovery of Selective Small Molecule ROMK Inhibitors as Potential New Mechanism Diuretics., 3 (5): [PMID:24900480] [10.1021/ml3000066] |
2. (2015) Inhibitors of the renal outer medullary potassium channel, |
3. Chobanian HR, Guo Y, Pio B, Tang H, Teumelsan N, Clements M, Frie J, Ferguson R, Guo Z, Thomas-Fowlkes BS, Felix JP, Liu J, Kohler M, Priest B, Hampton C, Pai LY, Corona A, Metzger J, Tong V, Joshi EM, Xu L, Owens K, Maloney K, Sullivan K, Pasternak A.. (2017) The design and synthesis of novel spirocyclic heterocyclic sulfone ROMK inhibitors as diuretics., 27 (4): [PMID:28111141] [10.1016/j.bmcl.2016.10.032] |
Source(2):