7-(1,1-Dimethylheptyl)-2-ethyl-2,4-dihydro-9-(2-hydroxyethoxy)-4,4-dimethylchromeno[4,3-c]pyrazole

ID: ALA4483043

PubChem CID: 155540020

Max Phase: Preclinical

Molecular Formula: C25H38N2O3

Molecular Weight: 414.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn(CC)nc1-2

Standard InChI:  InChI=1S/C25H38N2O3/c1-7-9-10-11-12-24(3,4)18-15-20(29-14-13-28)22-21(16-18)30-25(5,6)19-17-27(8-2)26-23(19)22/h15-17,28H,7-14H2,1-6H3

Standard InChI Key:  UBTCOVALQKCDAS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   36.0472  -18.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2297  -18.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7525  -19.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5789  -16.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.1576  -16.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.4056  -19.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1129  -18.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8211  -19.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3573  -15.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8643  -16.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8623  -15.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5690  -15.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5401  -15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483043

   ---

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: 414.59

Molecular Weight (Monoisotopic): 414.2882

AlogP: 5.82

#Rotatable Bonds: 10

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.20

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 0.18

References

1. Morales P, Gómez-Cañas M, Navarro G, Hurst DP, Carrillo-Salinas FJ, Lagartera L, Pazos R, Goya P, Reggio PH, Guaza C, Franco R, Fernández-Ruiz J, Jagerovic N..  (2016)  Chromenopyrazole, a Versatile Cannabinoid Scaffold with in Vivo Activity in a Model of Multiple Sclerosis.,  59  (14): [PMID:27309150] [10.1021/acs.jmedchem.6b00397]

Source

Source(1):

• Scientific Literature