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

ID: ALA3814140

Chembl Id: CHEMBL3814140

PubChem CID: 44593990

Max Phase: Preclinical

Molecular Formula: C21H24N8

Molecular Weight: 388.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1

Standard InChI:  InChI=1S/C21H24N8/c1-2-15-8-19(28-21(22)27-15)18-11-25-20-17(18)7-13(9-24-20)14-10-26-29(12-14)16-3-5-23-6-4-16/h7-12,16,23H,2-6H2,1H3,(H,24,25)(H2,22,27,28)

Standard InChI Key:  USULOOHPZFLJHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3814140

   4-ethyl-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: 388.48

Molecular Weight (Monoisotopic): 388.2124

AlogP: 2.95

#Rotatable Bonds: 4

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: 1.73

CX LogD: -0.88

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.93

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