4-(3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)morpholine

ID: ALA5093114

PubChem CID: 118190100

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O

Molecular Weight: 313.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1

Standard InChI:  InChI=1S/C17H16ClN3O/c18-13-3-1-2-12(10-13)14-11-20-17-16(14)15(4-5-19-17)21-6-8-22-9-7-21/h1-5,10-11H,6-9H2,(H,19,20)

Standard InChI Key:  QMQJFRBEIOAQNT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   14.6929   -8.5888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8923   -8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433   -8.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5468   -8.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8398   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5880  -10.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0668  -11.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5880  -11.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121  -11.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022  -11.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924  -11.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924  -10.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022  -10.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022   -9.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121   -9.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121   -8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022   -7.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924   -8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924   -9.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121  -10.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6364   -9.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 14 21  2  0
 10 21  1  0
  7 21  1  0
  6 22  2  0
  2 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5093114

   4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine

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: 313.79

Molecular Weight (Monoisotopic): 313.0982

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 41.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.89

CX LogP: 3.36

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.22

References

1. Bata N, Chaikuad A, Bakas NA, Limpert AS, Lambert LJ, Sheffler DJ, Berger LM, Liu G, Yuan C, Wang L, Peng Y, Dong J, Celeridad M, Layng F, Knapp S, Cosford NDP..  (2022)  Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia.,  65  (2.0): [PMID:34807584] [10.1021/acs.jmedchem.1c00804]

Source

Source(1):

• Scientific Literature