N-(3-(5-cyclopropyl-2-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-ylamino)propyl)cyclobutanecarboxamide

ID: ALA4516990

Cas Number: 1190379-70-4

PubChem CID: 59225335

Max Phase: Preclinical

Molecular Formula: C25H34N6O

Molecular Weight: 434.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1

Standard InChI:  InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)

Standard InChI Key:  KKISLZKMBSCLSS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   19.8570  -13.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8559  -14.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5712  -14.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2882  -14.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2854  -13.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5694  -13.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5710  -15.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2860  -15.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5612  -12.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9737  -11.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1487  -11.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9989  -12.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7155  -13.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4289  -12.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1455  -13.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8590  -12.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5715  -13.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2849  -12.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5745  -14.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2815  -16.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9956  -17.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9946  -15.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7093  -15.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7105  -16.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0799  -13.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2936  -12.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4957  -12.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4256  -17.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1395  -16.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1383  -15.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4232  -15.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8546  -17.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
 10  9  1  0
 11 10  1  0
  9 11  1  0
  6  9  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22  8  1  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 18  1  0
 23 31  1  0
 23 24  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516990

   MRT67307 HCl

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: 434.59

Molecular Weight (Monoisotopic): 434.2794

AlogP: 3.80

#Rotatable Bonds: 9

Polar Surface Area: 82.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 8.45

CX LogP: 3.30

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.24

References

1. He S, Li Q, Jiang X, Lu X, Feng F, Qu W, Chen Y, Sun H..  (2018)  Design of Small Molecule Autophagy Modulators: A Promising Druggable Strategy.,  61  (11): [PMID:29211480] [10.1021/acs.jmedchem.7b01019]

Source

Source(1):

• Scientific Literature