ID: ALA4644723

Max Phase: Preclinical

Molecular Formula: C15H26ClN7O

Molecular Weight: 319.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCNc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl

Standard InChI:  InChI=1S/C15H25N7O.ClH/c1-2-3-6-18-14-20-12(16)11-13(21-14)22(15(23)19-11)9-10-4-7-17-8-5-10;/h10,17H,2-9H2,1H3,(H,19,23)(H3,16,18,20,21);1H

Standard InChI Key:  HWYWGVVIICCZDM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 319.41

Molecular Weight (Monoisotopic): 319.2121

AlogP: 0.91

#Rotatable Bonds: 6

Polar Surface Area: 113.65

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 10.35

CX LogP: 1.21

CX LogD: -1.57

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -0.85

References

1. Bazin HG, Bess LS, Livesay MT, Li Y, Cybulski V, Miller SM, Johnson DA, Evans JT..  (2020)  Optimization of 8-oxoadenines with toll-like-receptor 7 and 8 activity.,  30  (6): [PMID:32001135] [10.1016/j.bmcl.2020.126984]

Source

Source(1):

• Scientific Literature