Tilmicosin

ID: ALA5172321

Chembl Id: CHEMBL5172321

PubChem CID: 168269761

Max Phase: Preclinical

Molecular Formula: C45H78N2O12

Molecular Weight: 839.12

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)C[C@@H](O)[C@H]1OC

Standard InChI:  InChI=1S/C45H78N2O12/c1-12-37-33(24-55-45-43(54-11)36(50)20-29(6)56-45)18-25(2)13-14-34(48)28(5)19-32(15-16-47-22-26(3)17-27(4)23-47)42(30(7)35(49)21-38(51)58-37)59-44-41(53)39(46(9)10)40(52)31(8)57-44/h13-14,18,26-33,35-37,39-45,49-50,52-53H,12,15-17,19-24H2,1-11H3/b14-13+,25-18+/t26-,27+,28-,29-,30+,31-,32+,33-,35-,36-,37-,39+,40-,41-,42-,43-,44+,45-/m1/s1

Standard InChI Key:  ALWWDYSISSHIAA-QDVYKKEESA-N

Alternative Forms

1. Parent:

   

   ALA5172321

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 839.12

Molecular Weight (Monoisotopic): 838.5555

AlogP: 3.72

#Rotatable Bonds: 11

Polar Surface Area: 176.92

Molecular Species: BASE

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.65

CX Basic pKa: 9.57

CX LogP: 4.24

CX LogD: 1.44

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.22

Np Likeness Score: 1.39

References

1. Zhai H, Luo C, Yang P, Zhang S, Wang H, Cao Y, Yang Y, Liu H, Kong X, Arhema Frejat FO, Ren C, Shi X, Wu C..  (2022)  Design, synthesis and activity against drug-resistant bacteria evaluation of C-20, C-23 modified 5-O-mycaminosyltylonolide derivatives.,  238  [PMID:35675753] [10.1016/j.ejmech.2022.114495]

Source

Source(1):

• Scientific Literature