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

ID: ALA4553566

PubChem CID: 155510401

Max Phase: Preclinical

Molecular Formula: C34H49N5O5S

Molecular Weight: 639.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN(CC)CC)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/C34H49N5O5S/c1-8-32(6)17-24(33(7)20(4)11-14-34(21(5)28(32)43)15-12-23(40)27(33)34)44-26(42)19-45-31-37-29-22(13-16-35-29)30(38-31)36-25(41)18-39(9-2)10-3/h8,13,16,20-21,24,27-28,43H,1,9-12,14-15,17-19H2,2-7H3,(H2,35,36,37,38,41)/t20-,21+,24-,27+,28+,32-,33+,34+/m1/s1

Standard InChI Key:  OKRNMQDBHYOORP-KTLPEVPJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553566

   ---

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: 639.86

Molecular Weight (Monoisotopic): 639.3454

AlogP: 5.24

#Rotatable Bonds: 10

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: 7.54

CX LogP: 5.07

CX LogD: 4.68

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: 0.51

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