ID: ALA4170460

Max Phase: Preclinical

Molecular Formula: C18H21N5

Molecular Weight: 307.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1

Standard InChI:  InChI=1S/C18H21N5/c1-12-7-9-13(10-8-12)17-22-15-16(21-14-5-3-4-6-14)19-11-20-18(15)23(17)2/h7-11,14H,3-6H2,1-2H3,(H,19,20,21)

Standard InChI Key:  FGZGGVJMHZNKSA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 307.40

Molecular Weight (Monoisotopic): 307.1797

AlogP: 3.69

#Rotatable Bonds: 3

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: 3.48

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.05

References

1. Lambertucci C, Marucci G, Dal Ben D, Buccioni M, Spinaci A, Kachler S, Klotz KN, Volpini R..  (2018)  New potent and selective A1 adenosine receptor antagonists as potential tools for the treatment of gastrointestinal diseases.,  151  [PMID:29614417] [10.1016/j.ejmech.2018.03.067]

Source

Source(1):

• Scientific Literature