UCSF

ZINC22055316

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 28 No

Popular Name: (S)-N-[1-(4-Cyclopropylmethyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-ethyl]-3-(2-fluoro-phenyl)acrylamide (S)-N-[1-(4-Cyclopropylmethyl-3,…

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CAS Number: 697287-41-5

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.48 9.59 -15.09 1 4 0 42 380.463 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.36 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 60 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 60 0.36 Functional ≤ 10μM
KCNQ2_MOUSE Q9Z351 Voltage-gated Potassium Channel Subunit Kv7.2, Mouse 60 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.