Valnemulin hydrochloride

ID: ALA4591422

Cas Number: 133868-46-9

PubChem CID: 60195218

Product Number: V129592, Order Now?

Max Phase: Unknown

First Approval: 1999

Molecular Formula: C31H53ClN2O5S

Molecular Weight: 564.83

Molecule Type: Small molecule

Names and Identifiers

Trade Names(1): Econor

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl

Standard InChI:  InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1

Standard InChI Key:  MFBPRQKHDIVLOJ-AFFLPQGKSA-N

Molfile:  

     RDKit          2D

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    9.6697   -4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964   -4.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1469   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7612   -7.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3823   -0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1191    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0447   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9638   -4.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
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  8 30  1  1
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  4 33  1  1
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  6 35  1  6
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 18 38  1  6
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 40 32  1  0
  3 41  1  6
 20 11  1  0
  4 18  1  0
 10  5  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 564.83

Molecular Weight (Monoisotopic): 564.3597

AlogP: 4.50

#Rotatable Bonds: 9

Polar Surface Area: 118.72

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 3.97

CX LogD: 2.83

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: 1.46

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]

2. European Medicines Agency, 

Source

Source(2):

• Scientific Literature
• European Medicines Agency