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ID: ALA5175220
Max Phase: Preclinical
Molecular Formula: C30H41F2N5O2S
Molecular Weight: 573.75
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
Standard InChI: InChI=1S/C30H41F2N5O2S/c1-19-33-27-17-35(20(2)38)12-8-28(27)37(19)25-15-23-3-4-24(16-25)36(23)13-7-26(22-9-14-40-18-22)34-29(39)21-5-10-30(31,32)11-6-21/h9,14,18,21,23-26H,3-8,10-13,15-17H2,1-2H3,(H,34,39)/t23-,24+,25-,26-/m0/s1
Standard InChI Key: CHNHYOHQPDHUOP-QYOOZWMWSA-N
Associated Targets(Human)
CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
TZM (838 Activities)
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HOS (906 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 573.75 | Molecular Weight (Monoisotopic): 573.2949 | AlogP: 5.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.47 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 9.09 | CX LogP: 1.98 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.48 | Np Likeness Score: -1.13 |
References
| 1. Xie X, Zheng YG, Chen H, Li J, Luo RH, Chen L, Zheng CB, Zhang S, Peng P, Ma D, Yang LM, Zheng YT, Liu H, Wang J.. (2022) Structure-Based Design of Tropane Derivatives as a Novel Series of CCR5 Antagonists with Broad-Spectrum Anti-HIV-1 Activities and Improved Oral Bioavailability., 65 (24.0): [PMID:36472561] [10.1021/acs.jmedchem.2c01383] |
Source
Source(1):