2-butoxy-7-(4-(pyrrolidin-1-ylmethyl)benzyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

ID: ALA5268440

Chembl Id: CHEMBL5268440

Max Phase: Preclinical

Molecular Formula: C22H29N5O

Molecular Weight: 379.51

Names and Identifiers

Canonical SMILES:  CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCCC4)cc3)c2n1

Standard InChI:  InChI=1S/C22H29N5O/c1-2-3-12-28-22-25-19-18(14-24-20(19)21(23)26-22)13-16-6-8-17(9-7-16)15-27-10-4-5-11-27/h6-9,14,24H,2-5,10-13,15H2,1H3,(H2,23,25,26)

Standard InChI Key:  VMDGIQUJSYPMLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268440

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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: 379.51

Molecular Weight (Monoisotopic): 379.2372

AlogP: 3.91

#Rotatable Bonds: 8

Polar Surface Area: 80.06

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.36

CX LogP: 4.58

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.56

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