ID: ALA5200138

Max Phase: Preclinical

Molecular Formula: C29H39N5O2

Molecular Weight: 489.66

Representations

Canonical SMILES:  COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OC)c1

Standard InChI:  InChI=1S/C29H39N5O2/c1-35-24-9-10-25(27(20-24)36-2)29-26(21-31-12-5-6-13-31)34-14-11-23(19-28(34)30-29)33-17-15-32(16-18-33)22-7-3-4-8-22/h9-11,14,19-20,22H,3-8,12-13,15-18,21H2,1-2H3

Standard InChI Key:  REJOEPDAOOKSDR-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: 489.66

Molecular Weight (Monoisotopic): 489.3104

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 45.48

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.99

CX LogP: 4.05

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.17

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