ID: ALA5195571

Max Phase: Preclinical

Molecular Formula: C27H37N5O3

Molecular Weight: 479.63

Representations

Canonical SMILES:  COc1ccc(-c2nc3cc(N4CCN(C(C)C)CC4)ccn3c2CN2CCOCC2)c(OC)c1

Standard InChI:  InChI=1S/C27H37N5O3/c1-20(2)30-9-11-31(12-10-30)21-7-8-32-24(19-29-13-15-35-16-14-29)27(28-26(32)17-21)23-6-5-22(33-3)18-25(23)34-4/h5-8,17-18,20H,9-16,19H2,1-4H3

Standard InChI Key:  IMPSBXPZQTZDBB-UHFFFAOYSA-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: 479.63

Molecular Weight (Monoisotopic): 479.2896

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.40

CX LogP: 2.85

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.44

References

1. Das N, Bandopadhyay P, Roy S, Sinha BP, Dastidar UG, Rahaman O, Pal S, Ganguly D, Talukdar A..  (2022)  Development, Optimization, and In Vivo Validation of New Imidazopyridine Chemotypes as Dual TLR7/TLR9 Antagonists through Activity-Directed Sequential Incorporation of Relevant Structural Subunits.,  65  (17.0): [PMID:35959635] [10.1021/acs.jmedchem.2c00386]

Source

Source(1):

• Scientific Literature