ID: ALA5199514

Max Phase: Preclinical

Molecular Formula: C50H68N6O9

Molecular Weight: 897.13

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(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO

Standard InChI:  InChI=1S/C50H68N6O9/c1-8-44-38(30-57)22-31(2)18-19-42(58)32(3)23-37(49(33(4)43(59)25-45(60)64-44)65-50-48(62)46(54(6)7)47(61)34(5)63-50)20-21-55(27-35-14-10-9-11-15-35)28-39-29-56(53-52-39)40-24-36-16-12-13-17-41(36)51-26-40/h9-19,22,24,26,29,32-34,37-38,43-44,46-50,57,59,61-62H,8,20-21,23,25,27-28,30H2,1-7H3/b19-18+,31-22+/t32-,33+,34-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1

Standard InChI Key:  RWDHCYPAYDLNSW-FKRYAQFOSA-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: 897.13

Molecular Weight (Monoisotopic): 896.5048

AlogP: 5.03

#Rotatable Bonds: 13

Polar Surface Area: 192.83

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.67

CX Basic pKa: 7.94

CX LogP: 5.44

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.13

Np Likeness Score: 0.50

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