4-(4-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

ID: ALA4442568

Chembl Id: CHEMBL4442568

PubChem CID: 155515867

Max Phase: Preclinical

Molecular Formula: C17H16FN5

Molecular Weight: 309.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C17H16FN5/c1-10-16(12-3-5-13(18)6-4-12)11(2)23(22-10)17-14-7-19-8-15(14)20-9-21-17/h3-6,9,19H,7-8H2,1-2H3

Standard InChI Key:  VVJISDCXPCMGDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442568

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 309.35

Molecular Weight (Monoisotopic): 309.1390

AlogP: 2.69

#Rotatable Bonds: 2

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.61

CX LogP: 2.24

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.34

References

1. Bencheva LI, De Matteo M, Ferrante L, Ferrara M, Prandi A, Randazzo P, Ronzoni S, Sinisi R, Seneci P, Summa V, Gallo M, Veneziano M, Cellucci A, Mazzocchi N, Menegon A, Di Fabio R..  (2019)  Identification of Isoform 2 Acid-Sensing Ion Channel Inhibitors as Tool Compounds for Target Validation Studies in CNS.,  10  (4): [PMID:30996808] [10.1021/acsmedchemlett.8b00591]

Source

Source(1):

• Scientific Literature