ID: ALA5198466

Max Phase: Preclinical

Molecular Formula: C50H75N7O8

Molecular Weight: 902.19

Representations

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](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1

Standard InChI:  InChI=1S/C50H75N7O8/c1-9-44-38(29-56-21-14-10-11-15-22-56)24-32(2)18-19-42(58)33(3)25-37(20-23-55(8)30-39-31-57(53-52-39)40-26-36-16-12-13-17-41(36)51-28-40)49(34(4)43(59)27-45(60)64-44)65-50-48(62)46(54(6)7)47(61)35(5)63-50/h12-13,16-19,24,26,28,31,33-35,37-38,43-44,46-50,59,61-62H,9-11,14-15,20-23,25,27,29-30H2,1-8H3/b19-18+,32-24+/t33-,34+,35-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1

Standard InChI Key:  IHJKKUFHLWJRNI-HFZQUGABSA-N

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

Properties

Molecular Weight: 902.19

Molecular Weight (Monoisotopic): 901.5677

AlogP: 5.35

#Rotatable Bonds: 12

Polar Surface Area: 175.84

Molecular Species: BASE

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.68

CX Basic pKa: 9.75

CX LogP: 5.72

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.20

Np Likeness Score: 0.37

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