ID: ALA4636713

Max Phase: Preclinical

Molecular Formula: C18H32ClN7O2

Molecular Weight: 377.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCN(CCN)CC3)c2n1.Cl

Standard InChI:  InChI=1S/C18H31N7O2.ClH/c1-3-4-12(2)27-17-22-15(20)14-16(23-17)25(18(26)21-14)11-13-5-8-24(9-6-13)10-7-19;/h12-13H,3-11,19H2,1-2H3,(H,21,26)(H2,20,22,23);1H/t12-;/m0./s1

Standard InChI Key:  QFWXKKWEBOIJGV-YDALLXLXSA-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: 377.49

Molecular Weight (Monoisotopic): 377.2539

AlogP: 0.94

#Rotatable Bonds: 8

Polar Surface Area: 128.08

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 9.45

CX LogP: 1.58

CX LogD: -0.49

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.71

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