N,N,2-trimethyl-2-((2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)amino)propanamide

ID: ALA4539019

PubChem CID: 135390650

Max Phase: Preclinical

Molecular Formula: C18H20N6O

Molecular Weight: 336.40

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C18H20N6O/c1-18(2,17(25)24(3)4)23-16-13-7-10-20-11-14(13)21-15(22-16)12-5-8-19-9-6-12/h5-11H,1-4H3,(H,21,22,23)

Standard InChI Key:  XXSWNVBGGCJPQR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.5378   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505   -3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3589   -2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6645   -3.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3848   -7.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7972   -6.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0611   -4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7972   -4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9422   -4.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   -6.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   -6.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4997   -4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3833   -5.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0611   -5.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2356   -6.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2368   -3.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1200   -6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9422   -5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4997   -5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208   -6.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2356   -4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3905   -3.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6598   -4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0936   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3996   -2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 18  9  2  0
  4 22  1  0
  6 14  2  0
 17 20  2  0
 15 19  2  0
 18 10  1  0
 12 21  2  0
 19 12  1  0
 18 15  1  0
  7 14  1  0
 21 16  1  0
 10 11  1  0
  5 20  1  0
 11  5  2  0
 21  9  1  0
 13 17  1  0
  8  7  2  0
 19  6  1  0
 16  2  1  0
  2  4  1  0
 12  8  1  0
 13 10  2  0
  4 23  2  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4539019

    ---

Associated Targets(Human)

LATS1 Tchem Serine/threonine-protein kinase LATS1 (877 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LATS2 Tchem Serine/threonine-protein kinase LATS (902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 336.40Molecular Weight (Monoisotopic): 336.1699AlogP: 2.37#Rotatable Bonds: 4
Polar Surface Area: 83.90Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.31CX LogP: 1.50CX LogD: 1.50
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.79Np Likeness Score: -1.22

References

1.  (2018)  6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, 

Source