2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

Names and Identifiers

Canonical SMILES: c1cc(-c2cc3c([nH]2)CCNC3)ccn1

Standard InChI: InChI=1S/C12H13N3/c1-4-13-5-2-9(1)12-7-10-8-14-6-3-11(10)15-12/h1-2,4-5,7,14-15H,3,6,8H2

Standard InChI Key: ZLGHBHCWTWHPLR-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.3493   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -0.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  2  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 10 11  1  0
 11  7  1  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 14 15  1  0
  9 15  1  0
M  END

Alternative Forms

Parent:

ALA5187274
2-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

Associated Targets(Human)

PKN2 Tchem Protein kinase N2 (1991 Activities)

Discover Target: PKN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PKN1 Tchem Protein kinase N1 (787 Activities)

Discover Target: PKN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 199.26	Molecular Weight (Monoisotopic): 199.1109	AlogP: 1.72	#Rotatable Bonds: 1
Polar Surface Area: 40.71	Molecular Species: BASE	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.96	CX LogP: 0.69	CX LogD: -0.87
Aromatic Rings: 2	Heavy Atoms: 15	QED Weighted: 0.73	Np Likeness Score: -0.73

References

1. Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE.. (2022) Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery., 60 [PMID:35104640] [10.1016/j.bmcl.2022.128588]

Source

Source(1):

Scientific Literature