ID: ALA1086

Max Phase: Approved

First Approval: 1982

Molecular Formula: C20H29N3O2

Molecular Weight: 343.47

Molecule Type: Small molecule

Representations

Synonyms (2): Dibucaine | NSC-159055
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

Standard InChI:  InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

Standard InChI Key:  PUFQVTATUTYEAL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 343.47

Molecular Weight (Monoisotopic): 343.2260

AlogP: 3.49

#Rotatable Bonds: 10

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 3.70

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.53

References

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Source

Source(7):

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