ID: ALA5197567

Max Phase: Preclinical

Molecular Formula: C19H17N5

Molecular Weight: 315.38

Representations

Canonical SMILES:  Cn1nc2c(NCc3ccccc3)nncc2c1-c1ccccc1

Standard InChI:  InChI=1S/C19H17N5/c1-24-18(15-10-6-3-7-11-15)16-13-21-22-19(17(16)23-24)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)

Standard InChI Key:  DZYBKMYRXKUZSF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 315.38

Molecular Weight (Monoisotopic): 315.1484

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.56

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.24

References

1. Suchankova A, Stampelou M, Koutsouki K, Pousias A, Dhingra L, Barkan K, Pouli N, Marakos P, Tenta R, Kolocouris A, Lougiakis N, Ladds G..  (2022)  Discovery of a High Affinity Adenosine A₁/A₃ Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4-d]pyridazine Scaffold.,  13  (6.0): [PMID:35707146] [10.1021/acsmedchemlett.2c00052]

Source

Source(1):

• Scientific Literature