ID: ALA481537

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O

Molecular Weight: 352.87

Molecule Type: Small molecule

Representations

Synonyms (1): PK-11195
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1

Standard InChI:  InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

Standard InChI Key:  RAVIZVQZGXBOQO-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: 352.87

Molecular Weight (Monoisotopic): 352.1342

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.88

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.09

References

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6