4-Butyl-6-[5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyrimidin-2-ylamine

ID: ALA3815046

Chembl Id: CHEMBL3815046

PubChem CID: 67041250

Max Phase: Preclinical

Molecular Formula: C23H28N8

Molecular Weight: 416.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1

Standard InChI:  InChI=1S/C23H28N8/c1-2-3-4-17-10-21(30-23(24)29-17)20-13-27-22-19(20)9-15(11-26-22)16-12-28-31(14-16)18-5-7-25-8-6-18/h9-14,18,25H,2-8H2,1H3,(H,26,27)(H2,24,29,30)

Standard InChI Key:  ZIZZRQUDLPLGFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3815046

   4-butyl-6-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.53

Molecular Weight (Monoisotopic): 416.2437

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 110.33

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: 10.09

CX LogP: 2.62

CX LogD: 0.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.75

References

1. Wucherer-Plietker M, Merkul E, Müller TJ, Esdar C, Knöchel T, Heinrich T, Buchstaller HP, Greiner H, Dorsch D, Finsinger D, Calderini M, Bruge D, Grädler U..  (2016)  Discovery of novel 7-azaindoles as PDK1 inhibitors.,  26  (13): [PMID:27217002] [10.1016/j.bmcl.2016.05.005]

Source

Source(1):

• Scientific Literature