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)cinnamamide

ID: ALA5288545

Chembl Id: CHEMBL5288545

Max Phase: Preclinical

Molecular Formula: C52H69FN4O11

Molecular Weight: 945.14

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)/C=C/c3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C52H69FN4O11/c1-12-40-52(8)44(57(49(63)68-52)26-18-25-56(41(58)24-23-35-19-14-13-15-20-35)37-28-36-21-16-17-22-38(36)54-30-37)33(4)42(59)31(2)29-50(6,64-11)46(34(5)45(61)51(7,53)48(62)66-40)67-47-43(60)39(55(9)10)27-32(3)65-47/h13-17,19-24,28,30-34,39-40,43-44,46-47,60H,12,18,25-27,29H2,1-11H3/b24-23+/t31-,32-,33+,34+,39+,40-,43-,44-,46-,47+,50+,51+,52-/m1/s1

Standard InChI Key:  MTECHHRMYJTTMW-SNTJWUIVSA-N

Alternative Forms

1. Parent:

   

   ALA5288545

   ---

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: 945.14

Molecular Weight (Monoisotopic): 944.4947

AlogP: 6.97

#Rotatable Bonds: 12

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: 7.61

CX LogD: 7.15

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.11

Np Likeness Score: 0.51

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