ID: ALA5205519

Max Phase: Preclinical

Molecular Formula: C31H38F3N3O4S

Molecular Weight: 605.72

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(C(F)(F)F)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/C31H38F3N3O4S/c1-6-28(4)15-22(29(5)17(2)10-12-30(18(3)25(28)40)13-11-21(38)24(29)30)41-23(39)16-42-27-35-26(36-37-27)19-8-7-9-20(14-19)31(32,33)34/h6-9,14,17-18,22,24-25,40H,1,10-13,15-16H2,2-5H3,(H,35,36,37)/t17-,18+,22-,24+,25+,28-,29+,30+/m1/s1

Standard InChI Key:  CKJVVVJSDRIIQN-POGRXDPOSA-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: 605.72

Molecular Weight (Monoisotopic): 605.2535

AlogP: 6.49

#Rotatable Bonds: 6

Polar Surface Area: 105.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.27

CX Basic pKa: 1.65

CX LogP: 5.91

CX LogD: 5.87

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: 0.58

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