N-(3-((3aS,4R,7S,9R,10R,11S,13R,15R,15aR)-10-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-[1]oxacyclotetradecino[4,3-d]oxazol-1(4H)-yl)propyl)-N-(quinolin-3-yl)benzamide

ID: ALA5277474

Chembl Id: CHEMBL5277474

Max Phase: Preclinical

Molecular Formula: C50H67FN4O11

Molecular Weight: 919.10

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(=O)c3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C50H67FN4O11/c1-12-38-50(8)41(55(47(61)66-50)24-18-23-54(44(59)33-19-14-13-15-20-33)35-26-34-21-16-17-22-36(34)52-28-35)31(4)39(56)29(2)27-48(6,62-11)43(32(5)42(58)49(7,51)46(60)64-38)65-45-40(57)37(53(9)10)25-30(3)63-45/h13-17,19-22,26,28-32,37-38,40-41,43,45,57H,12,18,23-25,27H2,1-11H3/t29-,30-,31+,32+,37+,38-,40-,41-,43-,45+,48+,49+,50-/m1/s1

Standard InChI Key:  KWLJJJBTTJMGER-JJZRBXNYSA-N

Alternative Forms

1. Parent:

   

   ALA5277474

   ---

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

Calculated Properties

Molecular Weight: 919.10

Molecular Weight (Monoisotopic): 918.4790

AlogP: 6.57

#Rotatable Bonds: 11

Polar Surface Area: 174.34

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.83

CX Basic pKa: 7.68

CX LogP: 7.11

CX LogD: 6.65

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.16

Np Likeness Score: 0.40

References

1. Jin L, Zhang X, Luo Z, Wu X, Zhao Z..  (2023)  Synthesis and antibacterial activity of novel 2‑fluoro ketolide antibiotics with 11,12‑quinoylalkyl side chains.,  80  [PMID:36574853] [10.1016/j.bmcl.2022.129115]

Source

Source(1):

• Scientific Literature