N-methyl-3-phenyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine

ID: ALA5205586

Chembl Id: CHEMBL5205586

PubChem CID: 162639783

Max Phase: Preclinical

Molecular Formula: C12H11N5

Molecular Weight: 225.25

Names and Identifiers

Canonical SMILES:  CNc1ncnc2c(-c3ccccc3)[nH]nc12

Standard InChI:  InChI=1S/C12H11N5/c1-13-12-11-10(14-7-15-12)9(16-17-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)(H,13,14,15)

Standard InChI Key:  XIEMFNUUOUPBSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205586

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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: 225.25

Molecular Weight (Monoisotopic): 225.1014

AlogP: 2.06

#Rotatable Bonds: 2

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 0.49

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -0.88

References

1. Nai F, Nachawati R, Zálešák F, Wang X, Li Y, Caflisch A..  (2022)  Fragment Ligands of the m⁶A-RNA Reader YTHDF2.,  13  (9.0): [PMID:36110386] [10.1021/acsmedchemlett.2c00303]

Source

Source(1):

• Scientific Literature