ID: ALA5172701

Chembl Id: CHEMBL5172701

PubChem CID: 168271178

Max Phase: Preclinical

Molecular Formula: C23H40N3NaO8S

Molecular Weight: 519.66

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]

Standard InChI:  InChI=1S/C23H41N3O8S.Na/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27;/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t15?,16-,17?,18+,19+,22?;/m1./s1

Standard InChI Key:  HMBHQNMSCOCNRP-NPZQQJBHSA-M

Associated Targets(non-human)

Middle East respiratory syndrome-related coronavirus (220 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV (424 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Murine hepatitis virus (113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Feline infectious peritonitis virus (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Calculated Properties

Molecular Weight: 519.66Molecular Weight (Monoisotopic): 519.2614AlogP: 1.70#Rotatable Bonds: 12
Polar Surface Area: 171.13Molecular Species: ACIDHBA: 7HBD: 5
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: -1.05CX Basic pKa: CX LogP: 0.70CX LogD: -0.59
Aromatic Rings: Heavy Atoms: 35QED Weighted: 0.24Np Likeness Score: 0.48

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source