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

ID: ALA4542655

PubChem CID: 155551848

Max Phase: Preclinical

Molecular Formula: C36H51N5O6S

Molecular Weight: 681.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(CO)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/C36H51N5O6S/c1-6-34(4)17-26(35(5)21(2)7-12-36(22(3)30(34)46)13-8-25(43)29(35)36)47-28(45)20-48-33-39-31-24(9-14-37-31)32(40-33)38-27(44)18-41-15-10-23(19-42)11-16-41/h6,9,14,21-23,26,29-30,42,46H,1,7-8,10-13,15-20H2,2-5H3,(H2,37,38,39,40,44)/t21-,22+,26-,29+,30+,34-,35+,36+/m1/s1

Standard InChI Key:  PKZSVZOOTSNEGL-UFZKLDAOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4542655

   ---

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: 681.90

Molecular Weight (Monoisotopic): 681.3560

AlogP: 4.60

#Rotatable Bonds: 9

Polar Surface Area: 157.74

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.47

CX Basic pKa: 6.88

CX LogP: 4.13

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: 0.44

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