Molecule Details

SAN-PRS-3c4a6997-7 View Submission
Cn1c(O)c(/N=N/C(N)=O)c2ccccc21
Molecular Properties
SMILES:
Cn1c(O)c(/N=N/C(N)=O)c2ccccc21
MW: 218.216
Fraction sp3: 0.1
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 92.97
cLogP: 2.0463
Covalent Warhead: ✗
Covalent Fragment: ✗

diazo group

Double acyclic N=N and N=S bonds

Filter5_azo

Azo

azo_A(324)

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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Cn1c(O)c(/C=C/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-11
0.403

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.403

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Cn1c(O)c(NCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-9
0.403

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.391

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Cn1c(O)c(ONC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-6
0.359

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Cn1c(O)c(NOC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-8
0.348

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.247

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.233

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.229

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.225

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-5e7d1b3e-5
0.221

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-4d77710c-5
0.221

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CCn1cc(C2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)c2ccccc21

MAT-POS-b5746674-91
0.216

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.207

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.207

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Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

ADA-UCB-b1b30a00-1
0.204

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.202

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CC(=O)OC[C@@H]1O[C@@H](n2nc(N3C(=O)c4ccccc4C3=O)c3ccccc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O

TER-UNK-b9d4d16f-7
0.200

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.200

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Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.200

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-8c7d23dc-7
0.198

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-1ef4e90e-10
0.198

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.197

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.196

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.196

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.195

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.195

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.193

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Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.193

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.191

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CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9
0.191

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.191

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.191

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CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-32
0.191

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.191

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.191

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.191

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.190

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Cn1cc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)nn1

MIC-UNK-bcd487e9-9
0.190

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.190

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.189

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Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12

BAR-COM-0f94fc3d-14
0.189

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Cn1nc2ccccc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-63
0.188

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.188

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.187

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Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C

WIL-UNI-d4749f31-1
0.187

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.187

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.187

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.186

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.186

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-6
0.186

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O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1

NAU-LAT-ec9c7557-6
0.186

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Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4)c(=O)n2C3)c2ccccc21

BRU-UNI-418e22dc-2
0.185

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CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21

GAB-REV-70cc3ca5-10
0.185

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CC(C)(NC(=O)c1nc(S(C)(=O)=O)n2ccccc12)c1ccc(Cl)c(Cl)c1

UNK-UNK-2ede4078-48
0.185

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CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21

KEN-UNI-c79d77dd-1
0.184

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.184

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.184

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.184

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.183

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.182

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NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-9
0.182

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.182

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.182

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.182

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.182

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.181

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Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21

AAR-UNI-c25c2f1e-5
0.181

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.181

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CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1

NAU-LAT-ec9c7557-1
0.181

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O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.181

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24
0.180

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Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1

UNK-UNK-2ede4078-86
0.180

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CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-36
0.180

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O=C(c1ccccc1O)N1CCCCC1

CLI-UNI-032f7715-1
0.179

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Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1

TAT-ENA-80bfd3e5-4
0.179

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.179

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Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1

MAT-POS-fa06b69f-3
0.179

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COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.178

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.178

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.177

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.177

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

MAK-UNK-0d6072ac-19
0.177

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CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

AAR-POS-fca48359-18
0.177

View
N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.177

View
CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1

ALP-POS-a1bdc92a-1
0.177

View
Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-17
0.176

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N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.176

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CCC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-a3de0cb1-2
0.176

View
CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25
0.176

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NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-28
0.176

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Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.176

View
Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-31
0.176

View
Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-4d77710c-31
0.176

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

MAT-POS-2492181e-5
0.176

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.176

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.176

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CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-12
0.176

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CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-5e7d1b3e-12
0.176

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Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1

BAR-COM-0f94fc3d-20
0.175

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Discussion:

Contributor: Sandeep Reddy Kandukuri, PRS - Mon, 20 Apr 2020 10:52:52 +0000