ID: ALA5199731

Max Phase: Preclinical

Molecular Formula: C31H41N3O5S

Molecular Weight: 567.75

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(OC)c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C31H41N3O5S/c1-7-29(4)16-23(30(5)18(2)11-13-31(19(3)26(29)37)14-12-22(35)25(30)31)39-24(36)17-40-28-32-27(33-34-28)20-9-8-10-21(15-20)38-6/h7-10,15,18-19,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/t18-,19+,23-,25+,26+,29-,30+,31+/m1/s1

Standard InChI Key:  DGNIYAZYZRIFKO-ZIMDNTAOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 567.75

Molecular Weight (Monoisotopic): 567.2767

AlogP: 5.48

#Rotatable Bonds: 7

Polar Surface Area: 114.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.24

CX Basic pKa: 1.63

CX LogP: 4.88

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: 0.87

References

1. Wang X, Wang R, Zhang ZS, Zhang GY, Jin Z, Shen R, Du D, Tang YZ..  (2022)  Semisynthetic pleuromutilin antimicrobials with therapeutic potential against methicillin-resistant Staphylococcus aureus by targeting 50S ribosomal subunit.,  237  [PMID:35430480] [10.1016/j.ejmech.2022.114341]

Source

Source(1):

• Scientific Literature