Molecule Details

JOH-UNI-27ac80fd-36 View Submission
N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1
Molecular Properties
SMILES:
N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1
MW: 322.178
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 30.27
cLogP: 2.65858
Covalent Warhead: ✔️
Covalent Fragment: ✔️

cyanate/aminonitrile/thiocyanate

Filter52_NC_haloamine

Filter9_metal

Filter86_cyanamide

N-C-Hal or cyano methyl

aryl bromide

Aminonitrile

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-31
0.577

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O=C(CCl)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-30
0.526

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N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.386

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N#CN1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-37
0.373

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1

JOH-UNI-27ac80fd-35
0.319

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.306

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COCCc1cc(Br)sc1C1(N2CCN(C#N)CC2)CC1

JOH-UNI-27ac80fd-41
0.284

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COCc1cc(C2(N3CCN(C#N)CC3)CC2)sc1Br

JOH-UNI-27ac80fd-40
0.260

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.227

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NS(=O)(=O)c1ccc(N2CCC(c3ccc(Br)s3)CC2)cc1

WAR-XCH-b72a1bbc-5
0.211

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NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-44
0.203

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O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-24
0.200

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-32
0.195

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.195

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.194

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O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-25
0.191

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N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.191

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.191

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C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.189

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O=C(CCl)N1CCN(C(F)(F)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-29
0.187

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NS(=O)(=O)c1ccc(N2CCC(COc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-21
0.185

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.183

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.183

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1

WAR-XCH-b6889685-1
0.181

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.181

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.180

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.179

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-32
0.178

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-57d71107-1
0.178

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-3ab97369-17
0.178

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.178

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.178

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccc(-c4ccc(Br)s4)c3)CC2)cc1

WAR-XCH-b6889685-34
0.176

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Br)s4)CC3)CC2)cc1

WAR-XCH-b6889685-13
0.174

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.173

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.171

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N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.171

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-13f611db-3
0.171

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.171

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-3ab97369-15
0.171

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.171

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.171

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2
0.170

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
0.169

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
0.169

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N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.167

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Br)s4)C3)CC2)cc1

WAR-XCH-b72a1bbc-30
0.167

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.167

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.167

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CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.165

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.165

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.164

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N#CN1CCN(CN2CCOCCS2(=O)=O)CC1

JOH-UNI-27ac80fd-21
0.164

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Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-10
0.159

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.158

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CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.153

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2ccc(Br)s2)CC1

PAU-WEI-3e86dfd8-2
0.151

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.151

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O=C(CCl)N1CCN(C(c2ccc(Br)s2)c2cc(Cl)cc3ccccc23)CC1

PAU-WEI-3e86dfd8-1
0.151

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.149

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.149

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N#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-10dfa458-27
0.149

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.149

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.148

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N#CCN1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-1
0.148

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.148

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.148

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.148

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.147

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.146

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CN(C)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1

DAV-UNK-daa7da46-1
0.146

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.145

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.145

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O=S(=O)(c1c(F)cccc1F)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-10
0.145

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.145

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.145

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.144

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CN1CCN(CCC(=O)c2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)CC1

SKY-OHS-b36f3c04-1
0.144

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C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.144

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.143

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NS(=O)(=O)c1ccc2c(c1)N[C@@H](C[C@H](c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)CC2

PED-UNI-d0b586b3-1
0.143

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N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.143

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NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-1
0.143

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.143

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.141

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COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-7
0.141

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.141

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.141

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.141

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.141

View
N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.140

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)CC1

MAT-POS-590ac91e-61
0.140

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N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.140

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.140

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.139

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1

WAR-XCH-b6889685-26
0.139

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CN(CO)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1

DAV-UNK-daa7da46-2
0.139

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Cc1c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-2
0.139

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Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.139

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.138

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 02 Apr 2020 16:14:14 +0000