(3aS,4R,7S,9R,10R,11S,13R,15R,15aR)-1-(3-(benzyl(quinolin-4-yl)amino)propyl)-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-hexamethyloctahydro-2H-[1]oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetraone

ID: ALA5290781

Chembl Id: CHEMBL5290781

Max Phase: Preclinical

Molecular Formula: C50H69FN4O10

Molecular Weight: 905.12

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(Cc3ccccc3)c3ccnc4ccccc34)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C50H69FN4O10/c1-12-39-50(8)42(55(47(60)65-50)26-18-25-54(29-34-19-14-13-15-20-34)37-23-24-52-36-22-17-16-21-35(36)37)32(4)40(56)30(2)28-48(6,61-11)44(33(5)43(58)49(7,51)46(59)63-39)64-45-41(57)38(53(9)10)27-31(3)62-45/h13-17,19-24,30-33,38-39,41-42,44-45,57H,12,18,25-29H2,1-11H3/t30-,31-,32+,33+,38+,39-,41-,42-,44-,45+,48+,49+,50-/m1/s1

Standard InChI Key:  TUTYZCLDRPLFNG-FWFIUMGDSA-N

Alternative Forms

1. Parent:

   

   ALA5290781

   ---

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: 905.12

Molecular Weight (Monoisotopic): 904.4998

AlogP: 6.93

#Rotatable Bonds: 12

Polar Surface Area: 157.27

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.83

CX Basic pKa: 8.01

CX LogP: 7.99

CX LogD: 6.89

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.15

Np Likeness Score: 0.59

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