N-(2-methoxyphenyl)-4-(2-(pyridin-3-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

ID: ALA4763186

PubChem CID: 162660185

Max Phase: Preclinical

Molecular Formula: C22H20N6O2

Molecular Weight: 400.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1Nc1nccc(-c2c(-c3cccnc3)nn3c2COCC3)n1

Standard InChI:  InChI=1S/C22H20N6O2/c1-29-19-7-3-2-6-16(19)25-22-24-10-8-17(26-22)20-18-14-30-12-11-28(18)27-21(20)15-5-4-9-23-13-15/h2-10,13H,11-12,14H2,1H3,(H,24,25,26)

Standard InChI Key:  GTSYKLFXGMGWIS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.8044  -17.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8044  -18.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5096  -18.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5096  -17.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2149  -17.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2194  -18.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9946  -18.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4693  -18.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9874  -17.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2343  -16.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340  -16.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2824  -15.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7320  -15.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9300  -15.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854  -16.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2846  -18.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6965  -18.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5130  -18.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9185  -18.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5016  -17.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6865  -17.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3777  -14.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6232  -13.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4217  -13.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6673  -12.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148  -12.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3135  -12.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0716  -13.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9733  -14.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7713  -14.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
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  6  7  1  0
  7  8  2  0
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 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 16  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 24 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763186

   ---

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: 400.44

Molecular Weight (Monoisotopic): 400.1648

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 86.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: 4.13

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.32

References

1. Yamamoto H,Sakai N,Ohte S,Sato T,Sekimata K,Matsumoto T,Nakamura K,Watanabe H,Mishima-Tsumagari C,Tanaka A,Hashizume Y,Honma T,Katagiri T,Miyazono K,Tomoda H,Shirouzu M,Koyama H.  (2021)  Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva.,  38  [PMID:33609658] [10.1016/j.bmcl.2021.127858]

Source

Source(1):

• Scientific Literature