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ID: ALA2146755
Max Phase: Preclinical
Molecular Formula: C20H24N4O4
Molecular Weight: 384.44
Molecule Type: Small molecule
Associated Items:
ID: ALA2146755
Max Phase: Preclinical
Molecular Formula: C20H24N4O4
Molecular Weight: 384.44
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 1,4-Bis(4-Nitrophenethyl)Piperazine
Synonyms from Alternative Forms(1):
Canonical SMILES: O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
Standard InChI: InChI=1S/C20H24N4O4/c25-23(26)19-5-1-17(2-6-19)9-11-21-13-15-22(16-14-21)12-10-18-3-7-20(8-4-18)24(27)28/h1-8H,9-16H2
Standard InChI Key: GKZBQPSXHBJOPU-UHFFFAOYSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 384.44 | Molecular Weight (Monoisotopic): 384.1798 | AlogP: 2.91 | #Rotatable Bonds: 8 |
Polar Surface Area: 92.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.76 | CX LogP: 3.94 | CX LogD: 3.43 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.82 |
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. Tang H, Zhu Y, Teumelsan N, Walsh SP, Shahripour A, Priest BT, Swensen AM, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Pai LY, Hampton C, Corona A, Hernandez M, Metzger J, Forrest M, Zhou X, Owens K, Tong V, Parmee E, Roy S, Kaczorowski GJ, Yang L, Alonso-Galicia M, Garcia ML, Pasternak A.. (2016) Discovery of MK-7145, an Oral Small Molecule ROMK Inhibitor for the Treatment of Hypertension and Heart Failure., 7 (7): [PMID:27437080] [10.1021/acsmedchemlett.6b00122] |
Source(2):