ID: ALA4583256

Max Phase: Preclinical

Molecular Formula: C33H45N5O5S

Molecular Weight: 623.82

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CNC3CC3)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/C33H45N5O5S/c1-6-31(4)15-23(32(5)18(2)9-12-33(19(3)27(31)42)13-10-22(39)26(32)33)43-25(41)17-44-30-37-28-21(11-14-34-28)29(38-30)36-24(40)16-35-20-7-8-20/h6,11,14,18-20,23,26-27,35,42H,1,7-10,12-13,15-17H2,2-5H3,(H2,34,36,37,38,40)/t18-,19+,23-,26+,27+,31-,32+,33+/m1/s1

Standard InChI Key:  NLOPQPNGSVZYAL-PYGIMHBNSA-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: 623.82

Molecular Weight (Monoisotopic): 623.3141

AlogP: 4.65

#Rotatable Bonds: 9

Polar Surface Area: 146.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.47

CX Basic pKa: 8.12

CX LogP: 4.43

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: 0.67

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