ID: ALA4246740

Max Phase: Preclinical

Molecular Formula: C32H58N2O5S

Molecular Weight: 582.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C32H58N2O5S/c1-10-30(8)16-24(39-25(36)17-40-29(6,7)18-34-28(38)22(33)15-19(2)3)31(9)20(4)11-13-32(21(5)27(30)37)14-12-23(35)26(31)32/h19-24,26-27,35,37H,10-18,33H2,1-9H3,(H,34,38)/t20-,21+,22-,23-,24-,26+,27+,30-,31+,32+/m1/s1

Standard InChI Key:  RTHATRKIHAIUMY-XWPQTBNZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 582.89

Molecular Weight (Monoisotopic): 582.4066

AlogP: 4.91

#Rotatable Bonds: 10

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.43

CX LogP: 4.25

CX LogD: 3.19

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: 1.44

References

1. Lemieux MR, Siricilla S, Mitachi K, Eslamimehr S, Wang Y, Yang D, Pressly JD, Kong Y, Park F, Franzblau SG, Kurosu M..  (2018)  An antimycobacterial pleuromutilin analogue effective against dormant bacilli.,  26  (17): [PMID:30145051] [10.1016/j.bmc.2018.07.034]

Source

Source(1):

• Scientific Literature