ID: ALA1952329

Max Phase: Phase

Molecular Formula: C20H22F3N5O

Molecular Weight: 405.42

Molecule Type: Small molecule

Representations

Synonyms (2): Sgi-1776 | SGI-1776
Synonyms from Alternative Forms(2):

Canonical SMILES:  CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1

Standard InChI:  InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)

Standard InChI Key:  MHXGEROHKGDZGO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 405.42

Molecular Weight (Monoisotopic): 405.1776

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 54.69

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.29

CX LogP: 4.21

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.61

References

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• AstraZeneca Deposited Data
• Kuster lab chemical proteomics drug profiling
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6
• EU-OPENSCREEN dataset