4-amino-2-butoxy-7-((6-(pyrrolidin-1-ylmethyl)pyridin-3-yl)methyl)-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

ID: ALA5278024

Chembl Id: CHEMBL5278024

Max Phase: Preclinical

Molecular Formula: C22H27N7O

Molecular Weight: 405.51

Names and Identifiers

Canonical SMILES:  CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCCC4)nc3)c2n1

Standard InChI:  InChI=1S/C22H27N7O/c1-2-3-10-30-22-27-19-17(18(12-23)26-20(19)21(24)28-22)11-15-6-7-16(25-13-15)14-29-8-4-5-9-29/h6-7,13,26H,2-5,8-11,14H2,1H3,(H2,24,27,28)

Standard InChI Key:  QRQZSHLNAMNPHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278024

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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

Calculated Properties

Molecular Weight: 405.51

Molecular Weight (Monoisotopic): 405.2277

AlogP: 3.17

#Rotatable Bonds: 8

Polar Surface Area: 116.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.55

CX Basic pKa: 8.40

CX LogP: 3.22

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -0.96

References

1. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature