18-dimethylaminomethyl-(18S)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione

ID: ALA91829

Chembl Id: CHEMBL91829

Max Phase: Phase

Molecular Formula: C28H28N4O3

Molecular Weight: 468.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ly-333531 | Ruboxistaurin | LY-333531

Trade Names(1): Arxxant

Canonical SMILES:  CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1

Standard InChI:  InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

Standard InChI Key:  ZCBUQCWBWNUWSU-SFHVURJKSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA91829

   Ruboxistaurin mesylate

2. Parent:

   

   ALA91829

   RUBOXISTAURIN
3. 

   ALA91829

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.56

Molecular Weight (Monoisotopic): 468.2161

AlogP: 3.51

#Rotatable Bonds: 2

Polar Surface Area: 68.50

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.76

CX Basic pKa: 8.75

CX LogP: 2.98

CX LogD: 1.85

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.11

References

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Source

Source(7):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• Patent Bioactivity Data
• Kuster lab chemical proteomics drug profiling
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data