Viewing Compound With Structures

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Compound Report Overview

Compound Name: TEMELASTINE
Compound Identifier: 706882
Mol Structure 2D: 706882
Molecular Weight: 442
Formula: C21 H24 Br N5 O
Development Status: Preclinical
SMILES: Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
Activities CAS Curations Identifiers Literature Properties Similarities SMILES Structures Synonyms Targets
Compound Structures
>^ ISISHOST06100222502D 0 0.00000 0.00000 0^^ 28 30 0 0 0 999 V2000^ -1.4208 -0.7542 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.0125 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.9250 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0^ -0.9458 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.4875 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0^ 0.0125 -1.5792 0.0000 N 0 0 0 0 0 0 0 0 0^ -4.1625 0.9083 0.0000 N 0 0 0 0 0 0 0 0 0^ 2.9042 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0^ 0.4875 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.7500 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0^ -3.7000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.4000 0.9083 0.0000 O 0 0 0 0 0 0 0 0 0^ -2.2333 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0^ -1.3958 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0^ -3.6333 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0^ 3.3667 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.6625 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.4542 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.9375 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.1250 2.4958 0.0000 Br 0 0 0 0 0 0 0 0 0^ 2.9042 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0^ 1.9375 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.3000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0^ -4.2500 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.3625 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0^ 4.3417 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0^ -3.7958 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0^ -2.8458 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0^ 2 3 1 0 0 0^ 3 1 1 0 0 0^ 4 1 2 0 0 0^ 5 6 1 0 0 0^ 6 4 1 0 0 0^ 7 11 1 0 0 0^ 8 19 1 0 0 0^ 9 2 1 0 0 0^ 10 11 2 0 0 0^ 11 24 1 0 0 0^ 12 3 2 0 0 0^ 13 10 1 0 0 0^ 14 4 1 0 0 0^ 15 7 2 0 0 0^ 16 21 1 0 0 0^ 17 13 2 0 0 0^ 18 9 1 0 0 0^ 19 18 2 0 0 0^ 20 17 1 0 0 0^ 21 22 2 0 0 0^ 22 18 1 0 0 0^ 23 10 1 0 0 0^ 24 27 1 0 0 0^ 25 14 1 0 0 0^ 26 16 1 0 0 0^ 27 28 1 0 0 0^ 28 25 1 0 0 0^ 5 2 2 0 0 0^ 16 8 2 0 0 0^ 17 15 1 0 0 0^M END^^
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