ID: ALA19215

Max Phase: Approved

Molecular Formula: C25H29N3O2

Molecular Weight: 403.53

Molecule Type: Small molecule

Representations

Synonyms (4): FI 6337 | FI-6337 | MCE | NSC-755878
Synonyms from Alternative Forms(4):

Trade Names(1): Liserdol

Canonical SMILES:  CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21

Standard InChI:  InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

Standard InChI Key:  WZHJKEUHNJHDLS-QTGUNEKASA-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: 403.53

Molecular Weight (Monoisotopic): 403.2260

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.22

CX LogP: 3.99

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: 0.33

References

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Source

Source(9):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• TP-search Transporter Database
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• SARS-CoV-2 Screening Data 2020-21
• EU-OPENSCREEN dataset