SID46501272

ID: ALA2374001

PubChem CID: 90661951

Max Phase: Preclinical

Molecular Formula: C25H41NO7

Molecular Weight: 467.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6[C@H](OC)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@H]14

Standard InChI:  InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20?,21-,22+,23-,24+,25-/m1/s1

Standard InChI Key:  YOTUXHIWBVZAJQ-CGCAAHHGSA-N

Molfile:  

     RDKit          2D

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   -0.3989   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    4.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1000    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3507   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7858    6.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    4.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    3.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6
  2 15  1  0
  2 29  1  0
 13  3  1  1
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  4 30  1  0
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 24  6  1  6
  6 33  1  0
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  9 11  1  0
  9 12  1  6
  9 14  1  0
  9 18  1  0
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 13 16  1  0
 13 22  1  0
 14 16  1  0
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 17 23  1  0
 17 25  1  0
 17 27  1  1
 18 26  1  0
 19 20  1  0
 20 21  1  0
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 22 24  1  0
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 20 34  1  1
 11 35  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2374001

   (1S,4S,5R,6R,8R,9S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.60

Molecular Weight (Monoisotopic): 467.2883

AlogP: 0.27

#Rotatable Bonds: 6

Polar Surface Area: 100.85

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: 9.47

CX LogP: -1.44

CX LogD: -3.50

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: 3.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays