ID: ALA4524557

Max Phase: Preclinical

Molecular Formula: C35H50N6O5S

Molecular Weight: 666.89

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(C)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C35H50N6O5S/c1-7-33(4)18-25(34(5)21(2)8-11-35(22(3)29(33)45)12-9-24(42)28(34)35)46-27(44)20-47-32-38-30-23(10-13-36-30)31(39-32)37-26(43)19-41-16-14-40(6)15-17-41/h7,10,13,21-22,25,28-29,45H,1,8-9,11-12,14-20H2,2-6H3,(H2,36,37,38,39,43)/t21-,22+,25-,28+,29+,33-,34+,35+/m1/s1

Standard InChI Key:  LPVYOTCPAHJHMS-FFZDHKNGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 666.89

Molecular Weight (Monoisotopic): 666.3563

AlogP: 4.14

#Rotatable Bonds: 8

Polar Surface Area: 140.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.47

CX Basic pKa: 7.19

CX LogP: 4.20

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: 0.35

References

1. Deng Y, Wang XZ, Huang SH, Li CH..  (2019)  Antibacterial activity evaluation of synthetic novel pleuromutilin derivatives in vitro and in experimental infection mice.,  162  [PMID:30445267] [10.1016/j.ejmech.2018.11.006]

Source

Source(1):

• Scientific Literature