NA

ID: ALA4879168

PubChem CID: 164627805

Max Phase: Preclinical

Molecular Formula: C34H45NO5

Molecular Weight: 547.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OC(C)(C)C/C2=C1/CC(C)(C)Oc2cc(OCCCCCC(=O)N3CCCCC3)ccc21

Standard InChI:  InChI=1S/C34H45NO5/c1-33(2)22-28(26-15-13-24(37-5)20-30(26)39-33)29-23-34(3,4)40-31-21-25(14-16-27(29)31)38-19-11-6-8-12-32(36)35-17-9-7-10-18-35/h13-16,20-21H,6-12,17-19,22-23H2,1-5H3/b29-28+

Standard InChI Key:  OJIYTYXORRKXQI-ZQHSETAFSA-N

Molfile:  

 
     RDKit          2D

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    3.8294   -8.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407  -12.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235  -12.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321  -13.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949  -11.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938  -12.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018  -12.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001  -11.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087  -11.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1160  -11.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158  -10.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -8.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5247   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858  -12.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784  -12.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -8.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399   -9.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7620   -8.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -9.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1774   -8.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861   -9.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1755   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8851   -9.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898  -10.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2989   -9.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5897   -8.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  1  0
 16 20  1  0
 16 18  1  0
 19 17  1  0
 17  2  1  0
  2 18  1  0
 15 16  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  8 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879168

   ---

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: 547.74

Molecular Weight (Monoisotopic): 547.3298

AlogP: 7.68

#Rotatable Bonds: 8

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.08

References

1. Agarwal K, Gupta K, Sharma K, Khanka S, Singh S, Singh J, Trivedi L, Vasdev PG, Luqman S, Khan F, Singh D, Gupta A..  (2021)  Synthesis and biological evaluation of substituted amide derivatives of C4-ageratochromene dimer analog.,  50  [PMID:34469711] [10.1016/j.bmcl.2021.128340]

Source

Source(1):

• Scientific Literature