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

ID: ALA4777922

Chembl Id: CHEMBL4777922

PubChem CID: 162644288

Max Phase: Preclinical

Molecular Formula: C28H40N2O5S

Molecular Weight: 516.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OC)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/C28H40N2O5S/c1-8-26(5)14-20(35-22(32)15-36-25-29-17(3)13-21(30-25)34-7)27(6)16(2)9-11-28(18(4)24(26)33)12-10-19(31)23(27)28/h8,13,16,18,20,23-24,33H,1,9-12,14-15H2,2-7H3/t16-,18+,20-,23+,24+,26-,27-,28+/m1/s1

Standard InChI Key:  DMKLDMCEDMUDGH-JRIZRFLESA-N

Alternative Forms

1. Parent:

   

   ALA4777922

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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: 516.70

Molecular Weight (Monoisotopic): 516.2658

AlogP: 4.79

#Rotatable Bonds: 6

Polar Surface Area: 98.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: 1.04

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