N-(1-(5-chloro-2-methoxypyridin-4-yl)azetidin-3-yl)-8,9-dimethyl-8H-pyrazolo[3,4-h]quinazolin-4-amine

ID: ALA4634770

PubChem CID: 156013839

Max Phase: Preclinical

Molecular Formula: C20H20ClN7O

Molecular Weight: 409.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CC(Nc3ncnc4c3ccc3nn(C)c(C)c34)C2)c(Cl)cn1

Standard InChI:  InChI=1S/C20H20ClN7O/c1-11-18-15(26-27(11)2)5-4-13-19(18)23-10-24-20(13)25-12-8-28(9-12)16-6-17(29-3)22-7-14(16)21/h4-7,10,12H,8-9H2,1-3H3,(H,23,24,25)

Standard InChI Key:  JMBUQDNWENYELJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.6794  -12.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2576  -12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2588  -11.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4785  -11.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9933  -12.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4765  -12.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2230  -10.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1720  -12.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9679  -11.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6729  -11.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3799  -11.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3790  -10.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6653  -10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9653  -10.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0922  -11.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8036  -11.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5942  -11.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8048  -10.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0111  -10.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5126  -10.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2252  -10.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9360  -10.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9355   -9.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2183   -9.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5103   -9.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7969   -9.2262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   41.6481  -10.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6487  -11.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  1  2  2  0
  2 11  1  0
 10  4  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  5  8  1  0
  6  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4634770

   ---

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: 409.88

Molecular Weight (Monoisotopic): 409.1418

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 80.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.44

References

1. Temple KJ, Long MF, Engers JL, Watson KJ, Chang S, Luscombe VB, Rodriguez AL, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW..  (2020)  Discovery of structurally distinct tricyclic M₄ positive allosteric modulator (PAM) chemotypes.,  30  (4): [PMID:31787491] [10.1016/j.bmcl.2019.126811]

Source

Source(1):

• Scientific Literature