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

ID: ALA5279396

Chembl Id: CHEMBL5279396

Max Phase: Preclinical

Molecular Formula: C20H25N7OS

Molecular Weight: 411.54

Names and Identifiers

Canonical SMILES:  CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3cnc(CN4CCCC4)s3)c2n1

Standard InChI:  InChI=1S/C20H25N7OS/c1-2-3-8-28-20-25-17-14(15(10-21)24-18(17)19(22)26-20)9-13-11-23-16(29-13)12-27-6-4-5-7-27/h11,24H,2-9,12H2,1H3,(H2,22,25,26)

Standard InChI Key:  FDTXVYHARLYCAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279396

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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: 411.54

Molecular Weight (Monoisotopic): 411.1841

AlogP: 3.23

#Rotatable Bonds: 8

Polar Surface Area: 116.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.36

CX Basic pKa: 7.21

CX LogP: 3.22

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.36

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