ID: ALA305187

Max Phase: Approved

Molecular Formula: C21H27NO2

Molecular Weight: 325.45

Molecule Type: Small molecule

Representations

Synonyms (5): Ifenprodil | Ifenprodil hemitartrate | NP-120 | RC 61-91 | RC-61-91
Synonyms from Alternative Forms(5):

Trade Names(1): Vadilex

Canonical SMILES:  CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3

Standard InChI Key:  UYNVMODNBIQBMV-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 325.45

Molecular Weight (Monoisotopic): 325.2042

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa: 9.03

CX LogP: 3.57

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: 0.06

References

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Source

Source(8):

• 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