(1R,2R,3R,6R,8R,9R,10R,13E,16R,18R)-13-[[5-(4-aminothiazol-2-yl)-2-pyridyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

ID: ALA4536212

PubChem CID: 155548789

Max Phase: Preclinical

Molecular Formula: C41H61N5O11S

Molecular Weight: 832.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-c4nc(N)cs4)cn3)CO2)[C@]1(C)O

Standard InChI:  InChI=1S/C41H61N5O11S/c1-11-30-41(8,51)36-23(4)32(47)21(2)15-40(7,53-18-28(17-52-36)45-54-19-27-13-12-26(16-43-27)37-44-31(42)20-58-37)35(24(5)33(48)25(6)38(50)56-30)57-39-34(49)29(46(9)10)14-22(3)55-39/h12-13,16,20-25,29-30,34-36,39,49,51H,11,14-15,17-19,42H2,1-10H3/b45-28+/t21-,22-,23+,24+,25-,29+,30-,34-,35-,36-,39+,40-,41-/m1/s1

Standard InChI Key:  GMSRXWDZCDSORR-RPCYOUEQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536212

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 832.03

Molecular Weight (Monoisotopic): 831.4088

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 214.45

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.93

CX Basic pKa: 7.66

CX LogP: 4.35

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.20

Np Likeness Score: 0.83

References

1. Janas A, Przybylski P..  (2019)  14- and 15-membered lactone macrolides and their analogues and hybrids: structure, molecular mechanism of action and biological activity.,  182  [PMID:31499358] [10.1016/j.ejmech.2019.111662]

Source

Source(1):

• Scientific Literature