Molecule Details

DRV-UNK-dd7f8c68-1 View Submission
CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1
Molecular Properties
SMILES:
CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1
MW: 386.477
Fraction sp3: 0.32
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 95.74
cLogP: 0.9186
Covalent Warhead: ✗
Covalent Fragment: ✗

N,N-Dialkyl aniline derivatives (4)

anil_di_alk_D(198)

Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

View

CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-1
1.000

View
C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-2
0.750

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-2
0.750

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C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-3
0.737

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C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-3
0.737

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CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-1
0.731

View
CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-6
0.731

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-7
0.722

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-8
0.722

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-64047f27-5
0.718

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-dd7f8c68-4
0.718

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N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-5
0.709

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N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-4
0.709

View
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1

DRV-UNK-64047f27-6
0.629

View
NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1

DRV-UNK-dd7f8c68-9
0.629

View
COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-dd7f8c68-7
0.434

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COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-64047f27-9
0.434

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CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1

JAR-KUA-672ec752-3
0.240

View
CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.233

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.228

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Cc1ccc(C2=NOC(CNC(=O)CC3NC(=O)c4ccccc43)C2)cc1C

COM-UCB-1ef4e90e-15
0.228

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Cc1ccccc1C1CCN(CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1

WAR-XCH-b6889685-11
0.225

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.225

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Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-63
0.224

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CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O

MAR-TRE-fffca54f-38
0.223

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C[C@H]1COc2c(cc(Cl)cc2N2CCN(C)CC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-22
0.221

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Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.221

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CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1

LYN-UNI-0d9431a4-4
0.220

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.218

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Cc1c(N2CCN(C)CC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-17
0.217

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NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.216

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(NC(=O)C2CC(=O)c3ccccc32)C1

NAU-LAT-28398581-5
0.216

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NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-13
0.215

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CC(=O)N1Cc2ccccc2C(C2CCc3ccc(S(N)(=O)=O)cc3N2C)C1

HEI-REL-0c990a45-6
0.214

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Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-27
0.214

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CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

TAM-UNI-d1c3dd9f-8
0.214

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NS(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl

MAR-TRE-fffca54f-16
0.212

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.211

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C=CC1=CC=CS1(N)C1CCc2ccc(S(N)(=O)=O)cc2N1C

ASH-SAT-43770c7d-2
0.210

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O=C1NC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-3
0.209

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NS(=O)(=O)c1ccc(N2CCC(CN3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-22
0.209

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.206

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-09bcc2f6-1
0.206

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O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1

COM-UCB-1ef4e90e-7
0.206

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Cc1ccncc1-n1c(=O)ccc2cc(C3CC3)c(S(N)(=O)=O)cc21

STE-UNK-4e3fa4d2-1
0.206

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CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.204

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1

WAR-XCH-b6889685-29
0.204

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CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.204

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Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-58
0.204

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O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1

MAT-POS-450cb4f9-1
0.204

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CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1

MAT-POS-ea426761-44
0.204

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CN1CCN(c2ccncc2NC(=O)C2CCOc3ccc(Cl)cc32)CC1

NAU-LAT-b7d8c353-6
0.203

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.202

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NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1

WAR-XCH-b6889685-22
0.202

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O=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cn3c(n2)CCCC3)cc1

COM-UCB-8c7d23dc-4
0.202

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O=C(CC1NC(=O)c2ccccc21)NC1CCc2nc(C3CCCCC3)[nH]c2C1

COM-UCB-8c7d23dc-17
0.202

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O=C(CC1NC(=O)c2ccccc21)Nc1cccc(-c2cn3c(n2)CCCC3)c1

COM-UCB-8c7d23dc-5
0.202

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CN1CCCc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-26
0.201

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CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-1
0.200

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.200

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NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.200

View
O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.200

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1

WAR-XCH-b6889685-33
0.198

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Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.198

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Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.198

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

MIH-UNI-e573136b-12
0.196

View
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

TAM-UNI-d1c3dd9f-3
0.196

View
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

NIR-THE-c331be7a-5
0.196

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CC(CNC(=O)CC1NC(=O)c2ccccc21)NC(=O)CCCC1CC1

COM-UCB-1ef4e90e-8
0.196

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.196

View
NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-24
0.196

View
CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1

LON-WEI-b2874fec-26
0.195

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.194

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.194

View
O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C#CC2CC2)cc1

COM-UCB-8c7d23dc-10
0.194

View
CNCc1cc(-c2ccccc2F)n(C2CCN(C(N)=O)C2)c1

MAK-UNK-0955449e-15
0.194

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.194

View
Cc1csc2ncc(C(=O)N3C4CCC3c3ccccc34)c(=O)n12

JAR-KUA-41bd5a3d-6
0.194

View
Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.194

View
CN1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-29
0.194

View
CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.194

View
Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)sc1S(N)(=O)=O

JAR-KUA-41bd5a3d-4
0.194

View
CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.194

View
O=C1NC(CC(=O)N2CC3(CC(OCc4ccccc4)C3)C2)c2ccccc21

COM-UCB-8c7d23dc-11
0.193

View
CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.193

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Cc1cccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-49
0.192

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NS(=O)(=O)c1cc2c(cc1O)CC(I)C(CCC(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)N2

HEN-UNK-30ca0e4e-1
0.192

View
NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.192

View
CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-18
0.191

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.191

View
CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.191

View
NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1O

DAV-CRI-de95a6f4-2
0.191

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1

MAK-UNK-9a6be56d-18
0.191

View
CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1

WAR-XCH-b6889685-61
0.190

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COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.190

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CN1CCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-1d9ee2ed-1
0.190

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

WAR-XCH-b6889685-44
0.190

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Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.189

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CN1CCCc2c(O)cc(S(N)(=O)=O)cc21

JAC-UNI-14c2e728-1
0.189

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.189

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Discussion:

Contributor: Dr Vamsi Krishna Gurram - Mon, 30 Mar 2020 06:19:42 +0000