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

ID: ALA4778506

Chembl Id: CHEMBL4778506

PubChem CID: 162661758

Max Phase: Preclinical

Molecular Formula: C31H46N4O4S

Molecular Weight: 570.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CCNCC3)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/C31H46N4O4S/c1-7-29(5)17-23(30(6)19(2)8-10-31(21(4)27(29)38)11-9-22(36)26(30)31)39-25(37)18-40-28-33-20(3)16-24(34-28)35-14-12-32-13-15-35/h7,16,19,21,23,26-27,32,38H,1,8-15,17-18H2,2-6H3/t19-,21+,23-,26+,27+,29-,30-,31+/m1/s1

Standard InChI Key:  ARZHDXKMRDACFW-RQLDQUHFSA-N

Alternative Forms

1. Parent:

   

   ALA4778506

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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: 570.80

Molecular Weight (Monoisotopic): 570.3240

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 104.65

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.76

CX LogP: 4.46

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: 0.69

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