N-(2-hydroxy-2-methylpropyl)-4-(4-(pyridin-4-yl)benzyl)pyrrolo[1,2-b]pyridazine-2-carboxamide

ID: ALA4745001

PubChem CID: 146487737

Max Phase: Preclinical

Molecular Formula: C24H24N4O2

Molecular Weight: 400.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)CNC(=O)c1cc(Cc2ccc(-c3ccncc3)cc2)c2cccn2n1

Standard InChI:  InChI=1S/C24H24N4O2/c1-24(2,30)16-26-23(29)21-15-20(22-4-3-13-28(22)27-21)14-17-5-7-18(8-6-17)19-9-11-25-12-10-19/h3-13,15,30H,14,16H2,1-2H3,(H,26,29)

Standard InChI Key:  OWAVBTLKFYOIOV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.3062  -11.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972  -12.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7689  -13.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785  -12.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757  -12.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671  -11.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813  -13.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608  -12.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606  -12.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4720  -15.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1787  -15.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8851  -14.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1819  -11.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911  -12.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5973  -11.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788  -10.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5949  -15.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5944  -16.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3018  -16.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0100  -16.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0065  -15.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2986  -15.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0127  -11.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  4  1  0
  4  5  2  0
  5  6  1  0
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  7 10  1  0
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  4 13  1  0
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 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 17 24  1  0
 22  2  1  0
  2 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745001

   ---

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: 400.48

Molecular Weight (Monoisotopic): 400.1899

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 79.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 5.11

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.89

References

1. Blass BE..  (2021)  Pyrrolo-pyridazine Derivatives as Muscarinic M₁ Receptor Positive Allosteric Modulators.,  12  (5.0): [PMID:34055205] [10.1021/acsmedchemlett.1c00118]

Source

Source(1):

• Scientific Literature