14-O-[(4-Butoxy-6-methylpyrimidine-2-yl)thioacetyl]muttlin

ID: ALA4759296

Chembl Id: CHEMBL4759296

PubChem CID: 162657976

Max Phase: Preclinical

Molecular Formula: C31H46N2O5S

Molecular Weight: 558.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OCCCC)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/C31H46N2O5S/c1-8-10-15-37-24-16-20(4)32-28(33-24)39-18-25(35)38-23-17-29(6,9-2)27(36)21(5)31-13-11-19(3)30(23,7)26(31)22(34)12-14-31/h9,16,19,21,23,26-27,36H,2,8,10-15,17-18H2,1,3-7H3/t19-,21+,23-,26+,27+,29-,30-,31+/m1/s1

Standard InChI Key:  NYRPONDGKAOWKB-RQLDQUHFSA-N

Alternative Forms

1. Parent:

   

   ALA4759296

   ---

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: 558.79

Molecular Weight (Monoisotopic): 558.3127

AlogP: 5.96

#Rotatable Bonds: 9

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: 6.05

CX LogD: 6.05

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: 0.89

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