NA

ID: ALA4246281

Chembl Id: CHEMBL4246281

PubChem CID: 145982834

Max Phase: Preclinical

Molecular Formula: C32H54N2O5S

Molecular Weight: 578.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[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(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C32H54N2O5S/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/h10,19-22,24,26-27,37H,1,11-18,33H2,2-9H3,(H,34,38)/t20-,21+,22-,24-,26+,27+,30-,31+,32+/m1/s1

Standard InChI Key:  SRHUNMLXDJABLM-SYDOLDNLSA-N

Alternative Forms

1. Parent:

   

   ALA4246281

   ---

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

Calculated Properties

Molecular Weight: 578.86

Molecular Weight (Monoisotopic): 578.3753

AlogP: 4.89

#Rotatable Bonds: 10

Polar Surface Area: 118.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.43

CX LogP: 4.34

CX LogD: 3.27

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 1.49

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