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)acetamide

ID: ALA5290283

Chembl Id: CHEMBL5290283

Max Phase: Preclinical

Molecular Formula: C45H65FN4O11

Molecular Weight: 857.03

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(C)=O)c3cnc4ccccc4c3)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C45H65FN4O11/c1-13-34-45(9)37(50(42(56)61-45)20-16-19-49(29(6)51)31-22-30-17-14-15-18-32(30)47-24-31)27(4)35(52)25(2)23-43(7,57-12)39(28(5)38(54)44(8,46)41(55)59-34)60-40-36(53)33(48(10)11)21-26(3)58-40/h14-15,17-18,22,24-28,33-34,36-37,39-40,53H,13,16,19-21,23H2,1-12H3/t25-,26-,27+,28+,33+,34-,36-,37-,39-,40+,43+,44+,45-/m1/s1

Standard InChI Key:  SVCJIXFZXYYEGI-WXUXLFFBSA-N

Alternative Forms

1. Parent:

   

   ALA5290283

   ---

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: 857.03

Molecular Weight (Monoisotopic): 856.4634

AlogP: 5.27

#Rotatable Bonds: 10

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: 5.26

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.24

Np Likeness Score: 0.56

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