ID: ALA107251

Max Phase: Preclinical

Molecular Formula: C10H15N3

Molecular Weight: 177.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=N)NCc1cccc(CN)c1

Standard InChI:  InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

Standard InChI Key:  RODUKNYOEVZQPR-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: 177.25

Molecular Weight (Monoisotopic): 177.1266

AlogP: 1.23

#Rotatable Bonds: 3

Polar Surface Area: 61.90

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.16

CX LogP: 0.17

CX LogD: -4.09

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.48

Np Likeness Score: -0.06

References

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Source

Source(4):

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