4-(4-(3-(quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)morpholine

ID: ALA2385582

PubChem CID: 60182389

Product Number: Q608699, Order Now?

Max Phase: Preclinical

Molecular Formula: C25H21N5O

Molecular Weight: 407.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)ccnc2c1

Standard InChI:  InChI=1S/C25H21N5O/c1-2-4-24-22(3-1)21(9-10-26-24)23-16-28-30-17-19(15-27-25(23)30)18-5-7-20(8-6-18)29-11-13-31-14-12-29/h1-10,15-17H,11-14H2

Standard InChI Key:  SZVLDZCYMADNPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   28.7918   -2.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2457   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0446   -4.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3278   -2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5833   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3773   -3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9168   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6566   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8632   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2385582

   4-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.48

Molecular Weight (Monoisotopic): 407.1746

AlogP: 4.45

#Rotatable Bonds: 3

Polar Surface Area: 55.55

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.45

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.40

References

1. Engers DW, Frist AY, Lindsley CW, Hong CC, Hopkins CR..  (2013)  Synthesis and structure-activity relationships of a novel and selective bone morphogenetic protein receptor (BMP) inhibitor derived from the pyrazolo[1.5-a]pyrimidine scaffold of dorsomorphin: the discovery of ML347 as an ALK2 versus ALK3 selective MLPCN probe.,  23  (11): [PMID:23639540] [10.1016/j.bmcl.2013.03.113]

Source

Source(1):

• Scientific Literature