ID: ALA5284998

Chembl Id: CHEMBL5284998

Max Phase: Preclinical

Molecular Formula: C29H38ClN5O5S

Molecular Weight: 604.17

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CCl)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C29H38ClN5O5S/c1-6-27(4)11-18(28(5)15(2)7-9-29(16(3)23(27)39)10-8-17(36)22(28)29)40-20(38)13-41-25-21-24(32-14-31-21)34-26(35-25)33-19(37)12-30/h6,14-16,18,22-23,39H,1,7-13H2,2-5H3,(H2,31,32,33,34,35,37)/t15-,16+,18-,22?,23+,27-,28+,29+/m1/s1

Standard InChI Key:  VIKGLAJWBHKYEL-JXYZDGFJSA-N

Alternative Forms

  1. Parent:

    ALA5284998

    ---

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

Calculated Properties

Molecular Weight: 604.17Molecular Weight (Monoisotopic): 603.2282AlogP: 4.53#Rotatable Bonds: 7
Polar Surface Area: 147.16Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.65CX Basic pKa: 2.64CX LogP: 4.19CX LogD: 4.18
Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.14Np Likeness Score: 0.93

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