ID: ALA4471131

Max Phase: Preclinical

Molecular Formula: C37H54N6O5S

Molecular Weight: 694.94

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(N(C)C)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/C37H54N6O5S/c1-8-35(4)19-27(36(5)22(2)9-14-37(23(3)31(35)47)15-10-26(44)30(36)37)48-29(46)21-49-34-40-32-25(11-16-38-32)33(41-34)39-28(45)20-43-17-12-24(13-18-43)42(6)7/h8,11,16,22-24,27,30-31,47H,1,9-10,12-15,17-21H2,2-7H3,(H2,38,39,40,41,45)/t22-,23+,27-,30+,31+,35-,36+,37+/m1/s1

Standard InChI Key:  VKNDFGUUXCPJJQ-AIEHSFANSA-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: 694.94

Molecular Weight (Monoisotopic): 694.3876

AlogP: 4.92

#Rotatable Bonds: 9

Polar Surface Area: 140.75

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.47

CX Basic pKa: 9.67

CX LogP: 4.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: 0.25

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