ID: ALA4871332

Max Phase: Preclinical

Molecular Formula: C36H41N7O4

Molecular Weight: 635.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1

Standard InChI:  InChI=1S/C36H41N7O4/c1-3-4-10-31-42-33-34(27-8-5-6-9-28(27)41-35(33)37)43(31)23-26-13-11-25(12-14-26)22-40-36(46)39-20-7-19-38-32(45)18-16-24-15-17-29(44)30(21-24)47-2/h5-6,8-9,11-18,21,44H,3-4,7,10,19-20,22-23H2,1-2H3,(H2,37,41)(H,38,45)(H2,39,40,46)/b18-16+

Standard InChI Key:  DUHFXZCTNOHIOJ-FBMGVBCBSA-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: 635.77

Molecular Weight (Monoisotopic): 635.3220

AlogP: 5.29

#Rotatable Bonds: 14

Polar Surface Area: 156.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.89

CX Basic pKa: 4.84

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.65

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