Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4634665
Max Phase: Preclinical
Molecular Formula: C29H35N5O5S
Molecular Weight: 565.70
Molecule Type: Unknown
Associated Items:
ID: ALA4634665
Max Phase: Preclinical
Molecular Formula: C29H35N5O5S
Molecular Weight: 565.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NC1(CNC(=O)C[C@@H](NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)nc2)c2ccccc2)C2CC3CC(C2)CC1C3
Standard InChI: InChI=1S/C29H35N5O5S/c30-29(21-11-18-10-19(13-21)14-22(29)12-18)17-32-26(35)15-24(20-4-2-1-3-5-20)33-40(38,39)23-6-7-25(31-16-23)34-27(36)8-9-28(34)37/h1-7,16,18-19,21-22,24,33H,8-15,17,30H2,(H,32,35)/t18?,19?,21?,22?,24-,29?/m1/s1
Standard InChI Key: ZHYURJLGEWNOMP-RINPEWHJSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 565.70 | Molecular Weight (Monoisotopic): 565.2359 | AlogP: 2.41 | #Rotatable Bonds: 9 |
Polar Surface Area: 151.56 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.39 | CX Basic pKa: 9.95 | CX LogP: 0.65 | CX LogD: -0.90 |
Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -0.96 |
1. Nichols C, Ng J, Keshu A, Kelly G, Conte MR, Marber MS, Fraternali F, De Nicola GF.. (2020) Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1β-IL1R and p38α-TAB1 Complexes., 63 (14): [PMID:32543856] [10.1021/acs.jmedchem.0c00403] |
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