ID: ALA252164

Max Phase: Phase

Molecular Formula: C26H31N3O5

Molecular Weight: 465.55

Molecule Type: Small molecule

Representations

Synonyms (5): Luminespib | NVP-AUY-922 | NVP-AUY922 | NVP-AUY922-NX | VER-52296
Synonyms from Alternative Forms(5):

Canonical SMILES:  CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1

Standard InChI:  InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)

Standard InChI Key:  NDAZATDQFDPQBD-UHFFFAOYSA-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: 465.55

Molecular Weight (Monoisotopic): 465.2264

AlogP: 4.13

#Rotatable Bonds: 7

Polar Surface Area: 108.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.51

CX Basic pKa: 7.05

CX LogP: 3.56

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -0.65

References

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Source

Source(10):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6
• Cardiff Schistosomiasis Dataset 2023
• EU-OPENSCREEN dataset