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ID: ALA436753
Max Phase: Preclinical
Molecular Formula: C33H38ClN3O4
Molecular Weight: 576.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
Standard InChI: InChI=1S/C33H38ClN3O4/c1-2-36-19-15-32(16-20-36,26-10-4-3-5-11-26)30(38)35-33(31(39)40)17-21-37(22-18-33)24-25-9-8-12-27(23-25)41-29-14-7-6-13-28(29)34/h3-14,23H,2,15-22,24H2,1H3,(H,35,38)(H,39,40)
Standard InChI Key: YGYLUOKAHBFLCH-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 (12174 Activities)
CCR8 Tchem C-C chemokine receptor type 8 (339 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Htr3a Serotonin (5-HT) receptor (353 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
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Cckar Cholecystokinin A receptor (1695 Activities)
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Drd5 Dopamine receptor (1304 Activities)
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Hrh2 Histamine H2 receptor (143 Activities)
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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)
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Oprd1 Opioid receptor (994 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: 576.14 | Molecular Weight (Monoisotopic): 575.2551 | AlogP: 5.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.11 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 9.07 | CX LogP: 2.32 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.34 | Np Likeness Score: -0.96 |
References
| 1. Ghosh S, Elder A, Guo J, Mani U, Patane M, Carson K, Ye Q, Bennett R, Chi S, Jenkins T, Guan B, Kolbeck R, Smith S, Zhang C, LaRosa G, Jaffee B, Yang H, Eddy P, Lu C, Uttamsingh V, Horlick R, Harriman G, Flynn D.. (2006) Design, synthesis, and progress toward optimization of potent small molecule antagonists of CC chemokine receptor 8 (CCR8)., 49 (9): [PMID:16640325] [10.1021/jm050965z] |
Source
Source(1):