ID: ALA4848413

Max Phase: Preclinical

Molecular Formula: C35H33N5O2

Molecular Weight: 555.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2cccc(-c3cccc(O)c3)c2)cc1

Standard InChI:  InChI=1S/C35H33N5O2/c1-2-3-14-31-39-32-33(29-12-4-5-13-30(29)38-34(32)36)40(31)22-24-17-15-23(16-18-24)21-37-35(42)27-10-6-8-25(19-27)26-9-7-11-28(41)20-26/h4-13,15-20,41H,2-3,14,21-22H2,1H3,(H2,36,38)(H,37,42)

Standard InChI Key:  JQAJCISPYMOPPG-UHFFFAOYSA-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: 555.68

Molecular Weight (Monoisotopic): 555.2634

AlogP: 6.86

#Rotatable Bonds: 9

Polar Surface Area: 106.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.82

CX Basic pKa: 4.87

CX LogP: 6.99

CX LogD: 6.98

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -0.86

References

1. Kimani FW, Manna S, Moser B, Shen J, Nihesh N, Esser-Kahn AP..  (2021)  Improving the Adjuvanticity of Small Molecule Immune Potentiators Using Covalently Linked NF-κB Modulators.,  12  (9.0): [PMID:34527180] [10.1021/acsmedchemlett.1c00267]

Source

Source(1):

• Scientific Literature