ID: ALA51394

Max Phase: Preclinical

Molecular Formula: C20H21N5O

Molecular Weight: 347.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(-c2ccccc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21

Standard InChI:  InChI=1S/C20H21N5O/c1-25-18(14-8-4-2-5-9-14)24-16-17(21)22-15(23-19(16)25)10-13-20(26)11-6-3-7-12-20/h2,4-5,8-9,26H,3,6-7,11-12H2,1H3,(H2,21,22,23)

Standard InChI Key:  CKFJHQMBLWWHAH-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: 347.42

Molecular Weight (Monoisotopic): 347.1746

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa: 3.59

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.28

References

1. Harada H, Asano O, Hoshino Y, Yoshikawa S, Matsukura M, Kabasawa Y, Niijima J, Kotake Y, Watanabe N, Kawata T, Inoue T, Horizoe T, Yasuda N, Minami H, Nagata K, Murakami M, Nagaoka J, Kobayashi S, Tanaka I, Abe S..  (2001)  2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic glucose production induced via agonism of the A(2B) receptor.,  44  (2): [PMID:11170626] [10.1021/jm990499b]

Source

Source(1):

• Scientific Literature