5-amino-3-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

ID: ALA4211762

Chembl Id: CHEMBL4211762

PubChem CID: 136963281

Max Phase: Preclinical

Molecular Formula: C11H15N5O5

Molecular Weight: 297.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21

Standard InChI:  InChI=1S/C11H15N5O5/c1-16-6-4(13-11(12)14-10(6)20)5(15-16)9-8(19)7(18)3(2-17)21-9/h3,7-9,17-19H,2H2,1H3,(H3,12,13,14,20)/t3-,7-,8-,9+/m1/s1

Standard InChI Key:  NPKQRXORLMQGCB-KSYZLYKTSA-N

Alternative Forms

1. Parent:

   

   ALA4211762

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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: 297.27

Molecular Weight (Monoisotopic): 297.1073

AlogP: -2.61

#Rotatable Bonds: 2

Polar Surface Area: 159.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.88

CX Basic pKa: 0.86

CX LogP: -3.05

CX LogD: -3.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: 0.76

References

1. Cherukupalli S, Hampannavar GA, Chinnam S, Chandrasekaran B, Sayyad N, Kayamba F, Reddy Aleti R, Karpoormath R..  (2018)  An appraisal on synthetic and pharmaceutical perspectives of pyrazolo[4,3-d]pyrimidine scaffold.,  26  (2): [PMID:29273417] [10.1016/j.bmc.2017.10.012]

Source

Source(1):

• Scientific Literature