14-O-[(4-(4-Hydroxyethylpiperidine-1-yl)-6-methylpyrimidine-2-yl)thioacetyl]mutilin

ID: ALA4783144

Chembl Id: CHEMBL4783144

PubChem CID: 162665168

Max Phase: Preclinical

Molecular Formula: C34H51N3O5S

Molecular Weight: 613.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CCC(CCO)CC3)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/C34H51N3O5S/c1-7-32(5)19-26(33(6)21(2)8-13-34(23(4)30(32)41)14-9-25(39)29(33)34)42-28(40)20-43-31-35-22(3)18-27(36-31)37-15-10-24(11-16-37)12-17-38/h7,18,21,23-24,26,29-30,38,41H,1,8-17,19-20H2,2-6H3/t21-,23+,26-,29+,30+,32-,33-,34+/m1/s1

Standard InChI Key:  WZNYKBRTFPYVMM-QFNWQKACSA-N

Alternative Forms

1. Parent:

   

   ALA4783144

   ---

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: 613.87

Molecular Weight (Monoisotopic): 613.3549

AlogP: 5.38

#Rotatable Bonds: 8

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.10

CX LogP: 5.14

CX LogD: 5.12

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: 0.73

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