ID: ALA5206886

Max Phase: Preclinical

Molecular Formula: C30H38N4O6S

Molecular Weight: 582.72

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])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/C30H38N4O6S/c1-6-28(4)15-22(29(5)17(2)10-12-30(18(3)25(28)37)13-11-21(35)24(29)30)40-23(36)16-41-27-31-26(32-33-27)19-8-7-9-20(14-19)34(38)39/h6-9,14,17-18,22,24-25,37H,1,10-13,15-16H2,2-5H3,(H,31,32,33)/t17-,18+,22-,24+,25+,28-,29+,30+/m1/s1

Standard InChI Key:  KDGWKMZEYGVWLD-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: 582.72

Molecular Weight (Monoisotopic): 582.2512

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 148.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.16

CX Basic pKa: 1.57

CX LogP: 4.98

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: 0.60

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