14-O-[(4-(2-(3S)-3-Hydroxypyrrolidine-1-yl)-6-methylpyrimidine-2-yl)thioacetyl]mutilin

ID: ALA4748205

Chembl Id: CHEMBL4748205

PubChem CID: 162650277

Max Phase: Preclinical

Molecular Formula: C31H45N3O5S

Molecular Weight: 571.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CC[C@@H](O)C3)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/C31H45N3O5S/c1-7-29(5)15-23(30(6)18(2)8-11-31(20(4)27(29)38)12-9-22(36)26(30)31)39-25(37)17-40-28-32-19(3)14-24(33-28)34-13-10-21(35)16-34/h7,14,18,20-21,23,26-27,35,38H,1,8-13,15-17H2,2-6H3/t18-,20+,21-,23-,26+,27+,29-,30-,31+/m1/s1

Standard InChI Key:  YEZNWDUFSYJCOG-JXDONTGLSA-N

Alternative Forms

1. Parent:

   

   ALA4748205

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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: 571.78

Molecular Weight (Monoisotopic): 571.3080

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.08

CX LogP: 4.25

CX LogD: 4.23

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.22

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