Molecule Details

SAN-PRS-3c4a6997-12 View Submission
Cn1c(O)c(CCC(N)=O)c2ccccc21
Molecular Properties
SMILES:
Cn1c(O)c(CCC(N)=O)c2ccccc21
MW: 218.256
Fraction sp3: 0.25
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 68.25
cLogP: 1.3018
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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

SAN-PRS-3c4a6997-10
0.600

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

SAN-PRS-3c4a6997-9
0.458

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

SAN-PRS-3c4a6997-11
0.433

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

SAN-PRS-3c4a6997-7
0.403

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

SAN-PRS-3c4a6997-6
0.387

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

SAN-PRS-3c4a6997-8
0.354

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

MAR-TRE-0fda4e82-88
0.254

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

KEI-TRE-d5e2018a-68
0.253

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

AAR-UNI-c25c2f1e-5
0.250

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.250

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

MAR-TRE-0fda4e82-64
0.246

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

MAR-TRE-a3327163-28
0.240

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.235

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

MAR-TRE-f5c2d31c-30
0.233

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

MAR-LAB-ff9967db-17
0.232

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

WIL-UNI-d4749f31-1
0.230

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

KEI-TRE-d5e2018a-74
0.229

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.227

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CC1C(=O)NCCN1C(=O)CCCc1c[nH]c2ccccc12

RED-RED-10c9212c-42
0.227

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

NAU-LAT-ec9c7557-6
0.226

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.222

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

MAR-TRE-a3327163-3
0.222

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.222

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Nc1nc2c(s1)CN(C(=O)CCc1c[nH]c3ccccc13)CC2

MAT-POS-ea426761-94
0.221

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

SEB-HKI-06b43755-2
0.221

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

ADA-UCB-b1b30a00-1
0.220

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

DUN-NEW-f8ce3686-9
0.220

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NC(=O)C1CCCN1C(=O)CCCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-fd17a9b8-9
0.220

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

GAB-REV-df64cf17-10
0.220

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

MAR-TRE-8190bb11-63
0.220

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

GER-UNI-9e096ee1-1
0.219

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

MAT-POS-b5746674-91
0.219

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O=C(CC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-1
0.217

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.217

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

NAU-LAT-a5c7d7cb-11
0.217

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

AAR-POS-8a4e0f60-4
0.216

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

GAB-REV-70cc3ca5-10
0.213

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NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12

ORN-MSD-5b974918-1
0.213

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O=C(CCS)N1CCc2c([nH]c3ccccc23)C1

MAR-UCB-195bc32d-12
0.212

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.212

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

JAR-KUA-672ec752-3
0.212

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

MAR-TRE-d0525fbf-82
0.212

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.211

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

ALP-UNI-ed5cdfd2-5
0.211

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

MAR-TRE-f5c2d31c-48
0.210

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

MAT-POS-0c8fa4a7-3
0.210

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.210

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NC(=O)c1cccc(CNC(=O)NCCc2ccc(-n3cccn3)cc2)c1

AAR-UNI-c25c2f1e-7
0.209

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CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

MAT-POS-b5746674-97
0.209

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CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-4d77710c-46
0.209

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CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-5e7d1b3e-46
0.209

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2CCc1ccccc1

MAT-POS-b5746674-132
0.209

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CC(C)N(C(=O)Cc1c(O)c2ccccc2[nH]c1=O)C(C)C

LON-WEI-5e7d1b3e-3
0.208

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CC(C)N(C(=O)Cc1c(O)c2ccccc2[nH]c1=O)C(C)C

LON-WEI-4d77710c-3
0.208

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Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.208

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

MAR-TRE-4b834d9a-31
0.207

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.207

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

BAR-COM-655b106d-2
0.207

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.206

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.206

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.205

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O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-4
0.205

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.205

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

BAR-COM-0f94fc3d-14
0.205

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

LON-WEI-4d77710c-31
0.205

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

MAT-POS-2492181e-5
0.205

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

LON-WEI-5e7d1b3e-31
0.205

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.205

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CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12

RED-RED-10c9212c-33
0.204

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O=C(CCNC(=O)c1c[nH]c2ccccc12)Nc1ccc(-n2cnc3ccccc32)cc1

IAN-BAS-5394d4c4-1
0.204

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.203

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.203

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O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.203

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.203

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

MAR-TRE-7f7bb9f0-87
0.203

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CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21

KEN-UNI-c79d77dd-1
0.203

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.203

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NC(=O)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1

MAR-TRE-fd17a9b8-65
0.203

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.203

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.203

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.202

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.202

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Cn1cc(NC(=O)NCCN2CCCC2)c2ccccc2c1=O

MAT-POS-2492181e-2
0.202

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COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.202

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CCCn1cc(CCNS(=O)(=O)c2c[nH]cn2)c2cccnc21

MAR-TRE-3159af1a-96
0.202

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.202

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CCCn1cc(CCNC(=O)C2CCCO2)c2cccnc21

MAR-TRE-3159af1a-97
0.202

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CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-6
0.202

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CNC(=O)c1cccc(CCNC(=O)NCc2ccc(-n3cccn3)cc2)c1

AAR-UNI-c25c2f1e-12
0.202

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
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
0.202

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CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O

MAT-POS-2492181e-10
0.202

View
CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-17
0.202

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CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1

ANO-UNK-b6bccdab-1
0.202

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CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

KEI-TRE-d5e2018a-23
0.200

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.200

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CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

DUN-NEW-f8ce3686-7
0.200

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.200

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CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-4b834d9a-27
0.200

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.200

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Discussion:

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