ID: ALA4634665

Max Phase: Preclinical

Molecular Formula: C29H35N5O5S

Molecular Weight: 565.70

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(non-human)

MAP kinase p38 alpha 297 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 565.70Molecular Weight (Monoisotopic): 565.2359AlogP: 2.41#Rotatable Bonds: 9
Polar Surface Area: 151.56Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.39CX Basic pKa: 9.95CX LogP: 0.65CX LogD: -0.90
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.40Np Likeness Score: -0.96

References

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]

Source