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

ID: ALA4745714

Chembl Id: CHEMBL4745714

PubChem CID: 162648881

Max Phase: Preclinical

Molecular Formula: C29H43N3O5S

Molecular Weight: 545.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OCCN)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/C29H43N3O5S/c1-7-27(5)15-21(37-23(34)16-38-26-31-18(3)14-22(32-26)36-13-12-30)28(6)17(2)8-10-29(19(4)25(27)35)11-9-20(33)24(28)29/h7,14,17,19,21,24-25,35H,1,8-13,15-16,30H2,2-6H3/t17-,19+,21-,24+,25+,27-,28-,29+/m1/s1

Standard InChI Key:  XKYWZOGLNVXOCN-BSGZBXAQSA-N

Alternative Forms

1. Parent:

   

   ALA4745714

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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: 545.75

Molecular Weight (Monoisotopic): 545.2923

AlogP: 4.12

#Rotatable Bonds: 8

Polar Surface Area: 124.63

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.28

CX LogP: 3.93

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: 1.02

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