ID: ALA4644453

Max Phase: Preclinical

Molecular Formula: C20H35ClN6O2

Molecular Weight: 390.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1.Cl

Standard InChI:  InChI=1S/C20H34N6O2.ClH/c1-3-7-14(2)28-19-24-17(21)16-18(25-19)26(20(27)23-16)13-6-4-5-8-15-9-11-22-12-10-15;/h14-15,22H,3-13H2,1-2H3,(H,23,27)(H2,21,24,25);1H/t14-;/m0./s1

Standard InChI Key:  QELJCAKIFCADIL-UQKRIMTDSA-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: 390.53

Molecular Weight (Monoisotopic): 390.2743

AlogP: 2.83

#Rotatable Bonds: 10

Polar Surface Area: 110.85

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 10.35

CX LogP: 3.59

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.20

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