ID: ALA4640501

Max Phase: Preclinical

Molecular Formula: C18H31ClN6O3

Molecular Weight: 378.48

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C18H30N6O3.ClH/c1-3-4-12(2)27-17-21-15(19)14-16(22-17)24(18(26)20-14)11-13-5-7-23(8-6-13)9-10-25;/h12-13,25H,3-11H2,1-2H3,(H,20,26)(H2,19,21,22);1H/t12-;/m0./s1

Standard InChI Key:  ZGOALCVOHPKQSO-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: 378.48

Molecular Weight (Monoisotopic): 378.2379

AlogP: 0.97

#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: 1.69

CX LogD: 0.13

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -0.70

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