ID: ALA5180308

Max Phase: Preclinical

Molecular Formula: C48H73N7O8

Molecular Weight: 876.15

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]1CN(CC)CC

Standard InChI:  InChI=1S/C48H73N7O8/c1-11-42-36(27-54(12-2)13-3)22-30(4)18-19-40(56)31(5)23-35(20-21-53(10)28-37-29-55(51-50-37)38-24-34-16-14-15-17-39(34)49-26-38)47(32(6)41(57)25-43(58)62-42)63-48-46(60)44(52(8)9)45(59)33(7)61-48/h14-19,22,24,26,29,31-33,35-36,41-42,44-48,57,59-60H,11-13,20-21,23,25,27-28H2,1-10H3/b19-18+,30-22+/t31-,32+,33-,35+,36-,41-,42-,44+,45-,46-,47-,48+/m1/s1

Standard InChI Key:  XQQSXVFRSJIKNI-JOMAPVKXSA-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: 876.15

Molecular Weight (Monoisotopic): 875.5521

AlogP: 4.81

#Rotatable Bonds: 14

Polar Surface Area: 175.84

Molecular Species: BASE

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.68

CX Basic pKa: 9.50

CX LogP: 5.14

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.19

Np Likeness Score: 0.42

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