ID: ALA4543400

Max Phase: Preclinical

Molecular Formula: C34H48N6O5S

Molecular Weight: 652.86

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCNCC3)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/C34H48N6O5S/c1-6-32(4)17-24(33(5)20(2)7-10-34(21(3)28(32)44)11-8-23(41)27(33)34)45-26(43)19-46-31-38-29-22(9-12-36-29)30(39-31)37-25(42)18-40-15-13-35-14-16-40/h6,9,12,20-21,24,27-28,35,44H,1,7-8,10-11,13-19H2,2-5H3,(H2,36,37,38,39,42)/t20-,21+,24-,27+,28+,32-,33+,34+/m1/s1

Standard InChI Key:  GFSJYHPKHUVGNN-KTLPEVPJSA-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: 652.86

Molecular Weight (Monoisotopic): 652.3407

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 149.54

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.47

CX Basic pKa: 8.89

CX LogP: 3.66

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: 0.43

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