ID: ALA4635691

Max Phase: Preclinical

Molecular Formula: C16H27ClN6O2

Molecular Weight: 334.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl

Standard InChI:  InChI=1S/C16H26N6O2.ClH/c1-3-4-10(2)24-15-20-13(17)12-14(21-15)22(16(23)19-12)9-11-5-7-18-8-6-11;/h10-11,18H,3-9H2,1-2H3,(H,19,23)(H2,17,20,21);1H/t10-;/m1./s1

Standard InChI Key:  YJSLFWOCHXJRAJ-HNCPQSOCSA-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: 334.42

Molecular Weight (Monoisotopic): 334.2117

AlogP: 1.27

#Rotatable Bonds: 6

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: 1.89

CX LogD: -0.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.36

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