NA

ID: ALA4535269

PubChem CID: 102004319

Max Phase: Preclinical

Molecular Formula: C23H33NO7

Molecular Weight: 435.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@]23[C@H](OC(=O)[C@H](C)N)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O

Standard InChI:  InChI=1S/C23H33NO7/c1-10-12-5-6-13-21-9-30-23(29,17(27)15(21)20(3,4)8-7-14(21)25)22(13,16(10)26)18(12)31-19(28)11(2)24/h11-15,17-18,25,27,29H,1,5-9,24H2,2-4H3/t11-,12-,13-,14-,15+,17-,18+,21+,22-,23+/m0/s1

Standard InChI Key:  MUPGXJSKKAMOPF-PUJMDJIGSA-N

Molfile:  

 
     RDKit          2D

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   44.2978  -15.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3523  -15.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6393  -13.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7782  -14.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.3619  -15.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   45.7277  -15.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.0127  -13.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7961  -12.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 31  1  1
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  2 33  1  6
 18 34  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4535269

   [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] (2S)-2-aminopropanoate

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: 435.52

Molecular Weight (Monoisotopic): 435.2257

AlogP: 0.27

#Rotatable Bonds: 2

Polar Surface Area: 139.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.51

CX Basic pKa: 7.14

CX LogP: 0.63

CX LogD: 0.44

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: 3.47

References

1. Hu X, Bai Z, Qiao J, Li H, Xu S, Wang X, Xu Y, Xu J, Hua H, Li D..  (2019)  Effective enmein-type mimics of clinical candidate HAO472: Design, synthesis and biological evaluation.,  171  [PMID:30921757] [10.1016/j.ejmech.2019.03.046]

Source

Source(1):

• Scientific Literature