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

ID: ALA4760836

PubChem CID: 162657936

Max Phase: Preclinical

Molecular Formula: C29H33N7O2

Molecular Weight: 511.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5c4COCC5)n3)cc2)CC1

Standard InChI:  InChI=1S/C29H33N7O2/c1-37-19-17-34-13-15-35(16-14-34)24-9-7-23(8-10-24)31-29-30-12-11-25(32-29)27-26-21-38-20-18-36(26)33-28(27)22-5-3-2-4-6-22/h2-12H,13-21H2,1H3,(H,30,31,32)

Standard InChI Key:  UKIRGPFKPDEHGI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760836

   ---

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: 511.63

Molecular Weight (Monoisotopic): 511.2696

AlogP: 4.05

#Rotatable Bonds: 8

Polar Surface Area: 80.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 4.19

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.52

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