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

ID: ALA4747792

Chembl Id: CHEMBL4747792

PubChem CID: 162649814

Max Phase: Preclinical

Molecular Formula: C29H42N2O5S

Molecular Weight: 530.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OCC)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/C29H42N2O5S/c1-8-27(6)15-21(36-23(33)16-37-26-30-18(4)14-22(31-26)35-9-2)28(7)17(3)10-12-29(19(5)25(27)34)13-11-20(32)24(28)29/h8,14,17,19,21,24-25,34H,1,9-13,15-16H2,2-7H3/t17-,19+,21-,24+,25+,27-,28-,29+/m1/s1

Standard InChI Key:  WPCCLKHLUPBMCZ-BSGZBXAQSA-N

Alternative Forms

1. Parent:

   

   ALA4747792

   ---

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: 530.73

Molecular Weight (Monoisotopic): 530.2814

AlogP: 5.18

#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: 3.84

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: 0.90

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