ID: ALA5172321

Max Phase: Preclinical

Molecular Formula: C45H78N2O12

Molecular Weight: 839.12

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](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

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: 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