ID: ALA4646208

Max Phase: Preclinical

Molecular Formula: C17H30ClN7O2

Molecular Weight: 363.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H29N7O2.ClH/c1-2-3-10-26-16-21-14(19)13-15(22-16)24(17(25)20-13)11-12-4-7-23(8-5-12)9-6-18;/h12H,2-11,18H2,1H3,(H,20,25)(H2,19,21,22);1H

Standard InChI Key:  MPHBJLNAPMODRW-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: 363.47

Molecular Weight (Monoisotopic): 363.2383

AlogP: 0.55

#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: 1.16

CX LogD: -0.90

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.91

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