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

ID: ALA4754758

Chembl Id: CHEMBL4754758

PubChem CID: 162654718

Max Phase: Preclinical

Molecular Formula: C33H50N4O5S

Molecular Weight: 614.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CCN(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/C33H50N4O5S/c1-7-31(5)19-25(32(6)21(2)8-10-33(23(4)29(31)41)11-9-24(39)28(32)33)42-27(40)20-43-30-34-22(3)18-26(35-30)37-14-12-36(13-15-37)16-17-38/h7,18,21,23,25,28-29,38,41H,1,8-17,19-20H2,2-6H3/t21-,23+,25-,28+,29+,31-,32-,33+/m1/s1

Standard InChI Key:  FOLVTAIILWIMPV-UZBXJKBRSA-N

Alternative Forms

1. Parent:

   

   ALA4754758

   ---

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: 614.85

Molecular Weight (Monoisotopic): 614.3502

AlogP: 3.90

#Rotatable Bonds: 8

Polar Surface Area: 116.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.21

CX LogP: 4.15

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: 0.44

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