Gamithromycin

ID: ALA5185561

Chembl Id: CHEMBL5185561

PubChem CID: 168279208

Max Phase: Preclinical

Molecular Formula: C40H76N2O12

Molecular Weight: 777.05

Names and Identifiers

Canonical SMILES:  CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C

Standard InChI:  InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33+,34+,35+,37-,38+,39-,40+/m0/s1

Standard InChI Key:  VWAMTBXLZPEDQO-YLEQEPNMSA-N

Alternative Forms

1. Parent:

   

   ALA5185561

   ---

Molecule Features

Natural Product: Yes

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: 777.05

Molecular Weight (Monoisotopic): 776.5398

AlogP: 2.68

#Rotatable Bonds: 9

Polar Surface Area: 180.08

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 9.95

CX LogP: 2.98

CX LogD: -1.15

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.22

Np Likeness Score: 1.49

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