14-O-[(4((3R)-3-Hydroxymethylpiperidine-1-yl)-6-methylpyrimidine-2-yl)thioacetyl]mutilin

ID: ALA4762868

Chembl Id: CHEMBL4762868

PubChem CID: 162660156

Max Phase: Preclinical

Molecular Formula: C33H49N3O5S

Molecular Weight: 599.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CCC[C@H](CO)C3)n2)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C33H49N3O5S/c1-7-31(5)16-25(32(6)20(2)10-12-33(22(4)29(31)40)13-11-24(38)28(32)33)41-27(39)19-42-30-34-21(3)15-26(35-30)36-14-8-9-23(17-36)18-37/h7,15,20,22-23,25,28-29,37,40H,1,8-14,16-19H2,2-6H3/t20-,22+,23+,25-,28+,29+,31-,32-,33+/m1/s1

Standard InChI Key:  HSHLKOZETKGXNE-QLOULFMDSA-N

Alternative Forms

1. Parent:

   

   ALA4762868

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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: 599.84

Molecular Weight (Monoisotopic): 599.3393

AlogP: 4.99

#Rotatable Bonds: 7

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.10

CX LogP: 4.82

CX LogD: 4.80

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: 0.64

References

1. Fan Y,Liu Y,Wang H,Shi T,Cheng F,Hao B,Yi Y,Shang R.  (2020)  Novel pleuromutilin derivatives with substituted 6-methylpyrimidine: Design, synthesis and antibacterial evaluation.,  207  [PMID:32827940] [10.1016/j.ejmech.2020.112735]

Source

Source(1):

• Scientific Literature