N-acetylpolyveoline

ID: ALA1082369

PubChem CID: 46871720

Max Phase: Preclinical

Molecular Formula: C25H35NO2

Molecular Weight: 381.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-Acetylpolyveoline | CHEMBL1082369

Canonical SMILES:  CC(=O)N1c2ccccc2[C@H]2[C@@H]1C[C@@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C

Standard InChI:  InChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1

Standard InChI Key:  OGSHVAKUSGJWTH-FQBMDWTRSA-N

Molfile:  

     RDKit          2D

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   10.3796   -6.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4299   -4.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9377   -7.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4267   -7.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030   -4.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177   -4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1242   -3.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6991   -3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
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  2  3  1  0
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 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1082369

   1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone

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: 381.56

Molecular Weight (Monoisotopic): 381.2668

AlogP: 5.13

#Rotatable Bonds: ┄

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 1.57

References

1. Ngantchou I, Nyasse B, Denier C, Blonski C, Hannaert V, Schneider B..  (2010)  Antitrypanosomal alkaloids from Polyalthia suaveolens (Annonaceae): their effects on three selected glycolytic enzymes of Trypanosoma brucei.,  20  (12): [PMID:20529682] [10.1016/j.bmcl.2010.04.145]

Source

Source(1):

• Scientific Literature