14-O-(((4-(2-(piperidin-1-yl)acetamido)-1H-pyrrolo[2,3-d]pyrimidin-6-yl)thio)acetyl)mutilin

ID: ALA4578434

PubChem CID: 155565091

Max Phase: Preclinical

Molecular Formula: C35H49N5O5S

Molecular Weight: 651.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCCCC3)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/C35H49N5O5S/c1-6-33(4)18-25(34(5)21(2)10-13-35(22(3)29(33)44)14-11-24(41)28(34)35)45-27(43)20-46-32-38-30-23(12-15-36-30)31(39-32)37-26(42)19-40-16-8-7-9-17-40/h6,12,15,21-22,25,28-29,44H,1,7-11,13-14,16-20H2,2-5H3,(H2,36,37,38,39,42)/t21-,22+,25-,28+,29+,33-,34+,35+/m1/s1

Standard InChI Key:  FECFKMJRVPVHSV-FFZDHKNGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4578434

   ---

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

Calculated Properties

Molecular Weight: 651.87

Molecular Weight (Monoisotopic): 651.3454

AlogP: 5.38

#Rotatable Bonds: 8

Polar Surface Area: 137.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.47

CX Basic pKa: 7.12

CX LogP: 5.20

CX LogD: 5.02

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: 0.41

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