| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208613
Max Phase: Preclinical
Molecular Formula: C24H35N9OS
Molecular Weight: 497.67
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)Cn2cnnn2)s1
Standard InChI: InChI=1S/C24H35N9OS/c1-15(2)24-28-27-17(4)33(24)20-11-18-6-7-19(12-20)32(18)10-9-21(22-8-5-16(3)35-22)26-23(34)13-31-14-25-29-30-31/h5,8,14-15,18-21H,6-7,9-13H2,1-4H3,(H,26,34)/t18-,19+,20-,21-/m0/s1
Standard InChI Key: FLNGBZYYQSJTNL-WOZUAGRISA-N
Associated Targets(Human)
C-C chemokine receptor type 5 5640 Activities
TZM 838 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 497.67 | Molecular Weight (Monoisotopic): 497.2685 | AlogP: 3.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 106.65 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 9.12 | CX LogP: 1.64 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.86 |
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):