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ID: ALA4069245
Max Phase: Preclinical
Molecular Formula: C24H28N4O5
Molecular Weight: 452.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
Standard InChI: InChI=1S/C24H28N4O5/c1-15-16(3-4-17-18(15)14-33-22(17)31)19(29)13-27-10-7-24(8-11-27)9-12-28(23(24)32)20-5-6-21(30)26(2)25-20/h3-6,19,29H,7-14H2,1-2H3/t19-/m0/s1
Standard InChI Key: AEQJLXICIKRMCT-IBGZPJMESA-N
Associated Targets(Human)
HERG 29587 Activities
ATP-sensitive inward rectifier potassium channel 1 862 Activities
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Cytochrome P450 3A4 53859 Activities
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Homo sapiens 32628 Activities
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Plasma 7708 Activities
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Serotonin transporter 12625 Activities
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Pregnane X receptor 6667 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Inward rectifier potassium channel 2 37 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Cavia porcellus 23802 Activities
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Rattus norvegicus 775804 Activities
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ATP-sensitive inward rectifier potassium channel 1 313 Activities
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Plasma 810 Activities
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Plasma 10718 Activities
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 452.51 | Molecular Weight (Monoisotopic): 452.2060 | AlogP: 1.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.97 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 8.62 | CX LogP: 0.97 | CX LogD: -0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.70 | Np Likeness Score: -0.39 |
References
| 1. Dong S, VanGelder K, Shi ZC, Yu Y, Wu Z, Ferguson R, Guo ZZ, Tang H, Frie J, Fu Q, Gu X, Priest BT, Thomas-Fowlkes B, Weinglass A, Margulis M, Liu J, Pai LY, Hampton C, Haimbach RE, Owens K, Tong V, Xu S, Hu M, Zingaro GJ, Morissette P, Ehrhart J, Roy S, Sullivan K, Pasternak A.. (2017) Improvement of hERG-ROMK index of spirocyclic ROMK inhibitors through scaffold optimization and incorporation of novel pharmacophores., 27 (11): [PMID:28431879] [10.1016/j.bmcl.2017.03.086] |
Source
Source(1):