N-1H-imidazole-5-carboxyl-4-amino-carboxyl salt-dehydroabietylamine

ID: ALA4539304

PubChem CID: 155549915

Max Phase: Preclinical

Molecular Formula: C25H35N3O4

Molecular Weight: 441.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.O=C(O)c1nc[nH]c1C(=O)O

Standard InChI:  InChI=1S/C20H31N.C5H4N2O4/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;8-4(9)2-3(5(10)11)7-1-6-2/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H,(H,6,7)(H,8,9)(H,10,11)/t18-,19-,20+;/m0./s1

Standard InChI Key:  LCHDUQGXSNVFSL-WFBUOHSLSA-N

Molfile:  

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5683  -14.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855  -14.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399  -13.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769  -12.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182  -13.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208  -13.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273  -13.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683  -14.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350  -15.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811  -14.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6374  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448  -10.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1639  -11.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609  -10.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631  -10.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706  -10.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8770   -9.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700   -9.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -9.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7480   -9.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871   -9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2924   -9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -8.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202  -12.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585  -12.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6  8  2  0
  3  6  1  0
  9 10  1  0
  9 11  2  0
  2  9  1  0
 13 12  1  1
 14 13  1  0
 15 16  1  0
 15 17  1  0
 16 13  1  0
 13 19  1  0
 18 17  1  0
 18 19  1  0
 18 22  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  1
 25 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 19 33  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4539304

   ---

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: 441.57

Molecular Weight (Monoisotopic): 441.2628

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zhao F, Lu W, Su F, Xu L, Jiang D, Sun X, Shi J, Zhou M, Lin F, Cao F..  (2018)  Synthesis and potential antineoplastic activity of dehydroabietylamine imidazole derivatives.,  9  (12): [PMID:30746067] [10.1039/C8MD00487K]

Source

Source(1):

• Scientific Literature