7-Ethyl-4-(2-methoxypyridin-4-yl)-7H-imidazo[4,5-c]pyridazine

ID: ALA4514448

PubChem CID: 155539210

Max Phase: Preclinical

Molecular Formula: C13H13N5O

Molecular Weight: 255.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cnc2c(-c3ccnc(OC)c3)cnnc21

Standard InChI:  InChI=1S/C13H13N5O/c1-3-18-8-15-12-10(7-16-17-13(12)18)9-4-5-14-11(6-9)19-2/h4-8H,3H2,1-2H3

Standard InChI Key:  ZZZUWNYLFYIHHT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.9333  -24.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9322  -25.8057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6402  -26.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384  -24.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3470  -24.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3519  -25.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1363  -26.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6163  -25.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1284  -24.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3413  -23.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3392  -22.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6297  -22.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9209  -22.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9265  -23.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3933  -26.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500  -27.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2106  -22.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052  -21.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 10  1  0
  7 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514448

   ---

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: 255.28

Molecular Weight (Monoisotopic): 255.1120

AlogP: 1.92

#Rotatable Bonds: 3

Polar Surface Area: 65.72

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 0.88

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.46

References

1. Owen RM, Blakemore D, Cao L, Flanagan N, Fish R, Gibson KR, Gurrell R, Huh CW, Kammonen J, Mortimer-Cassen E, Nickolls SA, Omoto K, Owen D, Pike A, Pryde DC, Reynolds DS, Roeloffs R, Rose C, Stead C, Takeuchi M, Warmus JS, Watson C..  (2019)  Design and Identification of a Novel, Functionally Subtype Selective GABA_A Positive Allosteric Modulator (PF-06372865).,  62  (12): [PMID:30964988] [10.1021/acs.jmedchem.9b00322]

Source

Source(1):

• Scientific Literature