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

ID: ALA4798126

Chembl Id: CHEMBL4798126

PubChem CID: 162675772

Max Phase: Preclinical

Molecular Formula: C32H48N4O4S

Molecular Weight: 584.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CCN(C)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/C32H48N4O4S/c1-8-30(5)18-24(31(6)20(2)9-11-32(22(4)28(30)39)12-10-23(37)27(31)32)40-26(38)19-41-29-33-21(3)17-25(34-29)36-15-13-35(7)14-16-36/h8,17,20,22,24,27-28,39H,1,9-16,18-19H2,2-7H3/t20-,22+,24-,27+,28+,30-,31-,32+/m1/s1

Standard InChI Key:  INNKEBXROPGDNY-AZFQGYSESA-N

Alternative Forms

1. Parent:

   

   ALA4798126

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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: 584.83

Molecular Weight (Monoisotopic): 584.3396

AlogP: 4.54

#Rotatable Bonds: 6

Polar Surface Area: 95.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.36

CX LogP: 4.84

CX LogD: 4.56

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 0.57

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