14-O-[(4-lsopropoxy-6-methylpyrimidine-2-yl)thioacetyl]mutilin

ID: ALA4744074

Chembl Id: CHEMBL4744074

PubChem CID: 162645722

Max Phase: Preclinical

Molecular Formula: C30H44N2O5S

Molecular Weight: 544.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OC(C)C)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/C30H44N2O5S/c1-9-28(7)15-22(37-24(34)16-38-27-31-19(5)14-23(32-27)36-17(2)3)29(8)18(4)10-12-30(20(6)26(28)35)13-11-21(33)25(29)30/h9,14,17-18,20,22,25-26,35H,1,10-13,15-16H2,2-8H3/t18-,20+,22-,25+,26+,28-,29-,30+/m1/s1

Standard InChI Key:  LLDFPCVMAZVYJT-OWUUZLCDSA-N

Alternative Forms

1. Parent:

   

   ALA4744074

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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: 544.76

Molecular Weight (Monoisotopic): 544.2971

AlogP: 5.57

#Rotatable Bonds: 7

Polar Surface Area: 98.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.82

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: 0.91

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