ID: ALA5185561

Max Phase: Preclinical

Molecular Formula: C40H76N2O12

Molecular Weight: 777.05

Representations

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

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

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