ID: ALA1091644

Max Phase: Phase

Molecular Formula: C26H23N5O

Molecular Weight: 421.50

Molecule Type: Small molecule

Representations

Synonyms (4): Linsitinib | ASP-7487 | OSI-906 | OSI-906AA
Synonyms from Alternative Forms(4):

Canonical SMILES:  C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1

Standard InChI:  InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+

Standard InChI Key:  PKCDDUHJAFVJJB-VLZXCDOPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 421.50

Molecular Weight (Monoisotopic): 421.1903

AlogP: 4.82

#Rotatable Bonds: 3

Polar Surface Area: 89.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.66

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.48

References

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Source

Source(14):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• AstraZeneca Deposited Data
• MMV Pathogen Box
• CO-ADD antimicrobial screening data
• Kuster lab chemical proteomics drug profiling
• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6
• Literature data from EUbOPEN Chemogenomic Library
• EU-OPENSCREEN dataset