ID: ALA4632802

Max Phase: Preclinical

Molecular Formula: C17H29ClN6O3

Molecular Weight: 364.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.Cl

Standard InChI:  InChI=1S/C17H28N6O3.ClH/c1-2-3-10-26-16-20-14(18)13-15(21-16)23(17(25)19-13)11-12-4-6-22(7-5-12)8-9-24;/h12,24H,2-11H2,1H3,(H,19,25)(H2,18,20,21);1H

Standard InChI Key:  YAVIORZCFAPDCR-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: 364.45

Molecular Weight (Monoisotopic): 364.2223

AlogP: 0.58

#Rotatable Bonds: 8

Polar Surface Area: 122.29

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 8.95

CX LogP: 1.27

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -0.90

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