IRAK-1/4 inhibitor

C₂₀H₂₁N₅O₄CAS 509093-47-4395.42 g/mol

Open in Covalent MOL file

Amide Ether Nitro Tertiary amine

Properties

Molecular formula: C₂₀H₂₁N₅O₄
Molar mass: 395.42 g/mol
Exact mass: 395.1594 Da
logP: 2.53Crippen estimate
Polar surface area: 102.5 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 6

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

509093-47-4

SMILES

C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChIKey

QTCFYQHZJIIHBS-UHFFFAOYSA-N

InChI

InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)

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Names and synonyms

1 names

Irak-1/4 inhibitor I

Work with IRAK-1/4 inhibitor

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Nitrobenzophenone2243-80-339 % similar 3-Nitrophenacylamine hydrochloride36765-84-138 % similar 3,3′-Dinitrobenzophenone21222-05-937 % similar 3,4'-Dinitrobenzophenone1469-74-536 % similar Pravadoline92623-83-136 % similar 4′-Nitrobenzanilide3393-96-236 % similar Ethyl m-nitrobenzoate618-98-436 % similar Nimorazole6506-37-236 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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