ID: ALA2424768

Max Phase: Preclinical

Molecular Formula: C21H28N6O3

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2

Standard InChI:  InChI=1S/C21H28N6O3/c1-29-9-10-30-21-24-19(22)18-20(25-21)27(14-17(28)23-18)13-16-6-4-5-15(11-16)12-26-7-2-3-8-26/h4-6,11H,2-3,7-10,12-14H2,1H3,(H,23,28)(H2,22,24,25)

Standard InChI Key:  PZJKNZKYLXIHIZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.49

Molecular Weight (Monoisotopic): 412.2223

AlogP: 1.64

#Rotatable Bonds: 8

Polar Surface Area: 105.84

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 9.19

CX LogP: 2.00

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.11

References

1. Roethle PA, McFadden RM, Yang H, Hrvatin P, Hui H, Graupe M, Gallagher B, Chao J, Hesselgesser J, Duatschek P, Zheng J, Lu B, Tumas DB, Perry J, Halcomb RL..  (2013)  Identification and optimization of pteridinone Toll-like receptor 7 (TLR7) agonists for the oral treatment of viral hepatitis.,  56  (18): [PMID:23961878] [10.1021/jm400815m]

Source

Source(1):

• Scientific Literature