ID: ALA4552028

Max Phase: Preclinical

Molecular Formula: C40H58N6O5S

Molecular Weight: 735.01

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(N4CCCCC4)CC3)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/C40H58N6O5S/c1-6-38(4)22-30(39(5)25(2)10-15-40(26(3)34(38)50)16-11-29(47)33(39)40)51-32(49)24-52-37-43-35-28(12-17-41-35)36(44-37)42-31(48)23-45-20-13-27(14-21-45)46-18-8-7-9-19-46/h6,12,17,25-27,30,33-34,50H,1,7-11,13-16,18-24H2,2-5H3,(H2,41,42,43,44,48)/t25-,26+,30-,33+,34+,38-,39+,40+/m1/s1

Standard InChI Key:  NKTRGPGCJXXBKY-DZJIOEIMSA-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: 735.01

Molecular Weight (Monoisotopic): 734.4189

AlogP: 5.85

#Rotatable Bonds: 9

Polar Surface Area: 140.75

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.47

CX Basic pKa: 9.85

CX LogP: 4.76

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: 0.24

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