ID: ALA466311

Max Phase: Preclinical

Molecular Formula: C11H16ClN7O

Molecular Weight: 297.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(N)=NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N

Standard InChI:  InChI=1S/C11H16ClN7O/c12-7-9(19-4-2-1-3-5-19)17-8(13)6(16-7)10(20)18-11(14)15/h1-5H2,(H2,13,17)(H4,14,15,18,20)

Standard InChI Key:  MUXUBPXAMABMBB-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: 297.75

Molecular Weight (Monoisotopic): 297.1105

AlogP: 0.12

#Rotatable Bonds: 2

Polar Surface Area: 136.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.12

CX LogP: 0.90

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -0.93

References

1. Kuduk SD, Di Marco CN, Chang RK, Dipardo RM, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Spencer RH, Kane SA, Bilodeau MT, Hartman GD, Bock MG..  (2009)  Amiloride derived inhibitors of acid-sensing ion channel-3 (ASIC3).,  19  (9): [PMID:19339181] [10.1016/j.bmcl.2009.03.029]

2.  (2016)  Nhe3-binding compounds and methods for inhibiting phosphate transport, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data