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

ID: ALA4434989

PubChem CID: 155511082

Max Phase: Preclinical

Molecular Formula: C40H52N6O5S

Molecular Weight: 728.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(c4ccccc4)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/C40H52N6O5S/c1-6-38(4)22-30(39(5)25(2)12-15-40(26(3)34(38)50)16-13-29(47)33(39)40)51-32(49)24-52-37-43-35-28(14-17-41-35)36(44-37)42-31(48)23-45-18-20-46(21-19-45)27-10-8-7-9-11-27/h6-11,14,17,25-26,30,33-34,50H,1,12-13,15-16,18-24H2,2-5H3,(H2,41,42,43,44,48)/t25-,26+,30-,33+,34+,38-,39+,40+/m1/s1

Standard InChI Key:  NGGAZQQDPCFTNO-DZJIOEIMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4434989

   ---

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: 728.96

Molecular Weight (Monoisotopic): 728.3720

AlogP: 5.72

#Rotatable Bonds: 9

Polar Surface Area: 140.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.47

CX Basic pKa: 6.14

CX LogP: 6.09

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 0.13

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