ID: ALA46516

Max Phase: Approved

Molecular Formula: C29H31F2N3O

Molecular Weight: 475.58

Molecule Type: Small molecule

Representations

Synonyms (6): Fluspirilene | Imap | Redeptin | MCN-JR-6218 | R 6218 | R-6218
Synonyms from Alternative Forms(6):

Trade Names(2): Imap | Redeptin

Canonical SMILES:  O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2

Standard InChI:  InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)

Standard InChI Key:  QOYHHIBFXOOADH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 475.58

Molecular Weight (Monoisotopic): 475.2435

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.99

CX Basic pKa: 9.31

CX LogP: 5.78

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -0.58

References

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Source

Source(9):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6