ID: ALA4538176

Max Phase: Preclinical

Molecular Formula: C35H49N5O6S

Molecular Weight: 667.87

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(O)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/C35H49N5O6S/c1-6-33(4)17-25(34(5)20(2)7-12-35(21(3)29(33)45)13-8-24(42)28(34)35)46-27(44)19-47-32-38-30-23(9-14-36-30)31(39-32)37-26(43)18-40-15-10-22(41)11-16-40/h6,9,14,20-22,25,28-29,41,45H,1,7-8,10-13,15-19H2,2-5H3,(H2,36,37,38,39,43)/t20-,21+,25-,28+,29+,33-,34+,35+/m1/s1

Standard InChI Key:  RUKNLKYIGKSGOH-QQFUTDPWSA-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: 667.87

Molecular Weight (Monoisotopic): 667.3404

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 157.74

Molecular Species: NEUTRAL

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: 6.62

CX LogP: 3.67

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: 0.44

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