ID: ALA5267235

Max Phase: Preclinical

Molecular Formula: C23H34N4O4

Molecular Weight: 430.55

Representations

Canonical SMILES:  CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC

Standard InChI:  InChI=1S/C23H34N4O4/c1-5-6-7-18(10-11-28)26-22-19(15(2)25-23(24)27-22)14-17-9-8-16(12-20(17)30-3)13-21(29)31-4/h8-9,12,18,28H,5-7,10-11,13-14H2,1-4H3,(H3,24,25,26,27)/t18-/m0/s1

Standard InChI Key:  IWSGKWLJZBEPNR-SFHVURJKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 430.55

Molecular Weight (Monoisotopic): 430.2580

AlogP: 3.04

#Rotatable Bonds: 12

Polar Surface Area: 119.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 3.01

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.08

References

1. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature