ID: ALA5189454

Max Phase: Preclinical

Molecular Formula: C56H76F3N7O9

Molecular Weight: 1048.26

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(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1

Standard InChI:  InChI=1S/C56H76F3N7O9/c1-8-49-41(31-64-23-20-45(67)21-24-64)25-34(2)13-18-47(68)35(3)26-40(54(36(4)48(69)28-50(70)74-49)75-55-53(72)51(63(6)7)52(71)37(5)73-55)19-22-65(30-38-14-16-42(17-15-38)56(57,58)59)32-43-33-66(62-61-43)44-27-39-11-9-10-12-46(39)60-29-44/h9-18,25,27,29,33,35-37,40-41,45,48-49,51-55,67,69,71-72H,8,19-24,26,28,30-32H2,1-7H3/b18-13+,34-25+/t35-,36+,37-,40+,41-,48-,49-,51+,52-,53-,54-,55+/m1/s1

Standard InChI Key:  HQDGNCVYUBYLNM-YLHFBNGASA-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: 1048.26

Molecular Weight (Monoisotopic): 1047.5657

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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