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ID: ALA4574436
Max Phase: Preclinical
Molecular Formula: C19H19ClF2N2O5S
Molecular Weight: 460.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2C[C@H](O)CC[C@H](O)C2)c1
Standard InChI: InChI=1S/C19H19ClF2N2O5S/c20-15-8-12(2-6-16(15)21)23-19(27)11-1-5-17(22)18(7-11)30(28,29)24-9-13(25)3-4-14(26)10-24/h1-2,5-8,13-14,25-26H,3-4,9-10H2,(H,23,27)/t13-,14+
Standard InChI Key: HOSYNOKQENUKRP-OKILXGFUSA-N
Associated Targets(Human)
SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)
SLC22A2 Tchem Solute carrier family 22 member 2 (261 Activities)
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SLC22A6 Tclin Solute carrier family 22 member 6 (265 Activities)
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SLC22A8 Tclin Solute carrier family 22 member 8 (241 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)
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HepG2 2.2.15 (869 Activities)
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Associated Targets(non-human)
Hepatitis B virus (7925 Activities)
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HBcAg Core antigen (581 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 460.89 | Molecular Weight (Monoisotopic): 460.0671 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.81 |
References
| 1. Kuduk SD, Lam AM, Espiritu C, Vogel R, Lau V, Klumpp K, Flores OA, Hartman GD.. (2019) SAR studies in the sulfonyl carboxamide class of HBV capsid assembly modulators., 29 (16): [PMID:31227344] [10.1016/j.bmcl.2019.05.029] |
| 2. Kuduk SD,Stoops B,Alexander R,Lam AM,Espiritu C,Vogel R,Lau V,Klumpp K,Flores OA,Hartman GD. (2021) Identification of a new class of HBV capsid assembly modulator., 39 [PMID:33610748] [10.1016/j.bmcl.2021.127848] |
Source
Source(1):