ID: ALA4568942

Max Phase: Preclinical

Molecular Formula: C36H51N5O5S

Molecular Weight: 665.90

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CNC3CCCCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C36H51N5O5S/c1-6-34(4)18-26(35(5)21(2)12-15-36(22(3)30(34)45)16-13-25(42)29(35)36)46-28(44)20-47-33-40-31-24(14-17-37-31)32(41-33)39-27(43)19-38-23-10-8-7-9-11-23/h6,14,17,21-23,26,29-30,38,45H,1,7-13,15-16,18-20H2,2-5H3,(H2,37,39,40,41,43)/t21-,22+,26-,29+,30+,34-,35+,36+/m1/s1

Standard InChI Key:  JJQJMYXFUNSOKH-UFZKLDAOSA-N

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

Properties

Molecular Weight: 665.90

Molecular Weight (Monoisotopic): 665.3611

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 146.30

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.47

CX Basic pKa: 8.77

CX LogP: 5.60

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 0.64

References

1. Deng Y, Wang XZ, Huang SH, Li CH..  (2019)  Antibacterial activity evaluation of synthetic novel pleuromutilin derivatives in vitro and in experimental infection mice.,  162  [PMID:30445267] [10.1016/j.ejmech.2018.11.006]

Source

Source(1):

• Scientific Literature