DMH3::N,N-dimethyl-3-(4- (3-(quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)propan-1-amine::US9040694, 3

ID: ALA3668019

Chembl Id: CHEMBL3668019

Cas Number: 1206711-15-0

PubChem CID: 50997749

Max Phase: Preclinical

Molecular Formula: C26H25N5O

Molecular Weight: 423.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1

Standard InChI:  InChI=1S/C26H25N5O/c1-30(2)14-5-15-32-21-10-8-19(9-11-21)20-16-28-26-24(17-29-31(26)18-20)22-12-13-27-25-7-4-3-6-23(22)25/h3-4,6-13,16-18H,5,14-15H2,1-2H3

Standard InChI Key:  MZIQJPGLZXVJCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3668019

   N,N-Dimethyl-3-[4-[3-(4-quinolinyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]-1-propanamine

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: 423.52

Molecular Weight (Monoisotopic): 423.2059

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 55.55

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 4.03

CX LogD: 2.17

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.14

References

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

Source

Source(1):

• BindingDB Database