ID: ALA5275012

Max Phase: Preclinical

Molecular Formula: C36H46N6O6S

Molecular Weight: 690.87

Associated Items:

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2cccc(OC)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C36H46N6O6S/c1-7-34(4)16-25(35(5)20(2)11-13-36(21(3)29(34)45)14-12-24(43)28(35)36)48-26(44)18-49-31-27-30(40-32(37)41-31)42(19-39-27)33(46)38-17-22-9-8-10-23(15-22)47-6/h7-10,15,19-21,25,28-29,45H,1,11-14,16-18H2,2-6H3,(H,38,46)(H2,37,40,41)/t20-,21+,25-,28?,29+,34-,35+,36+/m1/s1

Standard InChI Key:  OHFWXQQBJJJAAS-UNSZOMNXSA-N

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus epidermidis (22802 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

Properties

Molecular Weight: 690.87Molecular Weight (Monoisotopic): 690.3200AlogP: 5.17#Rotatable Bonds: 8
Polar Surface Area: 171.55Molecular Species: NEUTRALHBA: 12HBD: 3
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: 1.54CX LogP: 4.36CX LogD: 4.36
Aromatic Rings: 3Heavy Atoms: 49QED Weighted: 0.12Np Likeness Score: 0.54

References

1. Yong C, Yu J, Wu C, Zhang X, Li Y, Xie C, He X, Liu D, Wang Z, Lai P, Zhang Y..  (2023)  Design, Synthesis, and Biological Activity of Thioguanine-Modified Pleuromutilin Derivatives.,  14  (6): [PMID:37312858] [10.1021/acsmedchemlett.3c00004]

Source