4-((7,8-dimethoxyisochroman-4-ylidene)amino)-1-(propylamino)butan-2-ol

ID: ALA5197110

PubChem CID: 168284427

Max Phase: Preclinical

Molecular Formula: C18H28N2O4

Molecular Weight: 336.43

Names and Identifiers

Canonical SMILES:  CCCNCC(O)CC/N=C1\COCc2c1ccc(OC)c2OC

Standard InChI:  InChI=1S/C18H28N2O4/c1-4-8-19-10-13(21)7-9-20-16-12-24-11-15-14(16)5-6-17(22-2)18(15)23-3/h5-6,13,19,21H,4,7-12H2,1-3H3/b20-16+

Standard InChI Key:  BLISQBFTMHVICF-CAPFRKAQSA-N

Molfile:  

 
     RDKit          2D

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   -0.7159   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4279    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1407   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0
  7 11  2  0
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  6 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5197110

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.43

Molecular Weight (Monoisotopic): 336.2049

AlogP: 1.77

#Rotatable Bonds: 9

Polar Surface Area: 72.31

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.15

CX LogP: 0.97

CX LogD: -1.66

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.26

References

1. Zhao Z, Kang K, Yue J, Ji X, Qiao H, Fan P, Zheng X..  (2021)  Research progress in biological activities of isochroman derivatives.,  210  [PMID:33310287] [10.1016/j.ejmech.2020.113073]

Source

Source(1):

• Scientific Literature