ID: ALA4546981

Max Phase: Preclinical

Molecular Formula: C28H38N4O4S

Molecular Weight: 526.70

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)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/C28H38N4O4S/c1-6-26(4)13-19(36-20(34)14-37-25-31-23(29)17-9-12-30-24(17)32-25)27(5)15(2)7-10-28(16(3)22(26)35)11-8-18(33)21(27)28/h6,9,12,15-16,19,21-22,35H,1,7-8,10-11,13-14H2,2-5H3,(H3,29,30,31,32)/t15-,16+,19-,21+,22+,26-,27+,28+/m1/s1

Standard InChI Key:  UPLWHPJVMATMGH-JOGWJQRPSA-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: 526.70

Molecular Weight (Monoisotopic): 526.2614

AlogP: 4.54

#Rotatable Bonds: 5

Polar Surface Area: 131.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 6.94

CX LogP: 4.39

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: 1.23

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