ID: ALA3819178

Max Phase: Preclinical

Molecular Formula: C14H16Cl3N7O

Molecular Weight: 368.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc(Cl)cc2)nc1N

Standard InChI:  InChI=1S/C14H15Cl2N7O.ClH/c15-8-3-1-7(2-4-8)5-6-20-12-10(16)21-9(11(17)22-12)13(24)23-14(18)19;/h1-4H,5-6H2,(H3,17,20,22)(H4,18,19,23,24);1H

Standard InChI Key:  DTKCNVLYLROIEZ-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: 368.23

Molecular Weight (Monoisotopic): 367.0715

AlogP: 1.43

#Rotatable Bonds: 5

Polar Surface Area: 145.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.18

CX LogP: 2.03

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -0.85

References

1. Massink A, Louvel J, Adlere I, van Veen C, Huisman BJ, Dijksteel GS, Guo D, Lenselink EB, Buckley BJ, Matthews H, Ranson M, Kelso M, IJzerman AP..  (2016)  5'-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor.,  59  (10): [PMID:27124340] [10.1021/acs.jmedchem.6b00142]

Source

Source(1):

• Scientific Literature