4-(2-(4-(3-(quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine::DMH2::US9040694, 2

ID: ALA3668018

Cas Number: 1206711-14-9

PubChem CID: 50997748

Product Number: D287316, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H25N5O2

Molecular Weight: 451.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(-c3cnn4cc(-c5ccc(OCCN6CCOCC6)cc5)cnc34)ccnc2c1

Standard InChI:  InChI=1S/C27H25N5O2/c1-2-4-26-24(3-1)23(9-10-28-26)25-18-30-32-19-21(17-29-27(25)32)20-5-7-22(8-6-20)34-16-13-31-11-14-33-15-12-31/h1-10,17-19H,11-16H2

Standard InChI Key:  DXLXRNZCYAYUED-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3668018

   DMH2

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: 451.53

Molecular Weight (Monoisotopic): 451.2008

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 64.78

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.62

CX LogP: 3.75

CX LogD: 3.68

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.37

References

1.  (2015)  Compounds and methods useful for directing stem cell differentiation, 

Source

Source(1):

• BindingDB Database