Molecule Details

JAR-IMP-f500b4ba-2 View Submission
CCNC(=O)N[C@@H]1C(C)=CN2N=C3[C@H](c4nnc(=O)[nH]n4)NC=C(C)N3N=C12
Molecular Properties
SMILES:
CCNC(=O)N[C@@H]1C(C)=CN2N=C3[C@H](c4nnc(=O)[nH]n4)NC=C(C)N3N=C12
MW: 385.17
Fraction sp3: 0.4
HBA: 10
HBD: 4
Rotatable Bonds: 3
TPSA: 155.89
cLogP: -1.08
Covalent Warhead: ✗
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

ADA-UCB-b1b30a00-9
0.197

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CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1

MAR-TRE-3e4e6814-82
0.196

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CCCC1c2ccc(C)n2CCN1C(=O)NCC1CCC(C(=O)OCC)CC1

MAT-POS-b5746674-10
0.190

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COC1CNC(Cn2cc(C(=O)NC(=O)c3cncnc3)nn2)C1

MAR-TRE-e82e6c98-32
0.190

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CCC1N=C[C@@H](NC(=O)NC(C)C)C2=NN3C=C(Cl)[C@@H](n4ccc(C(C)=O)n4)C3=NN21

JAR-IMP-f500b4ba-1
0.185

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.183

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.183

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CC(=O)NC1CCC(Oc2cncnc2)C(C)C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-37
0.181

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-4
0.180

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O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1

MAR-TRE-4f781e27-90
0.180

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CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-2
0.180

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Cc1n[nH]c(C(=O)N2CCC3CN(Cc4nnsc4Cl)CC32)c1O

KUS-THE-322b9b63-1
0.179

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Cc1n[nH]c(-c2ccc(C)c(NC(=O)C3CCN(C(=O)CCl)CC3)c2)n1

LON-WEI-120e5cf5-7
0.179

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Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.179

View
Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.178

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COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.178

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.175

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.174

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Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O

MAR-TRE-e82e6c98-64
0.174

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CC(=O)c1ccncc1N(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12

LEO-EVO-0d2ed6fc-4
0.174

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COc1c(Cl)cc(Cl)cc1CN1CCN(CC2CCC(=O)N2)CC1=O

JUL-TUD-06b2044f-71
0.174

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Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.174

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Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)c(F)c2F)ncn1

BEN-VAN-c986b20b-9
0.174

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.174

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Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-1
0.173

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NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1

JAR-IMP-dd656357-9
0.172

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.172

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.171

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COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-67
0.171

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CCOc1cccc(C2c3ccccc3C(C3CC3)N(C(C)=O)C2Cc2c[nH]c3ncccc23)c1

DOU-UNK-b5326f8f-17
0.170

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.169

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Cc1c(C2C(CNC(=O)c3cncnc3)CC(=O)N2C)cnn1C

MAR-TRE-e82e6c98-82
0.169

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O=C(NCC1CCC(CN2C(=O)NC3(CCOC3)C2=O)CC1)c1cncnc1

MAR-TRE-8190bb11-2
0.169

View
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1

NIC-UNI-f08e2453-2
0.169

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.168

View
CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.168

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.168

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.168

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.168

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Cc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-5
0.168

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.168

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COc1ccc2c(c1)OC[C@@H]2CC(=O)Nc1nncn1C1CC1

JAG-UCB-c61058a9-31
0.168

View
COCCN1CCOC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-be9ff7d2-33
0.168

View
COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-2
0.168

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CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.167

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.167

View
CCNC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1

SAG-UNI-75aa781c-1
0.167

View
CCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-4
0.167

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CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.167

View
CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.167

View
CCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

LUO-POS-868e8996-3
0.167

View
Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.167

View
COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1

MAR-TRE-7f7bb9f0-79
0.167

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-1
0.167

View
CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.167

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

COM-UCB-8c7d23dc-5
0.165

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CC(=O)CC(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12

LEO-EVO-0d2ed6fc-2
0.165

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CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C(N)=O)CC3)c2)nc1

MAR-TRE-67513f76-53
0.165

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

AAR-POS-8a4e0f60-4
0.165

View
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.165

View
COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-c317dd82-11
0.165

View
O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.165

View
O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.165

View
NC(=O)c1ccc(NCCOC2CNC2)cc1

KEN-ILL-f8fa3277-3
0.165

View
C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1

AGN-NEW-051944a9-3
0.164

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

COM-UCB-8c7d23dc-4
0.164

View
O=C1NC(CCC(=O)N(c2cccnc2)c2c[nH]c3ncncc23)CC1F

LEO-EVO-0d2ed6fc-3
0.164

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Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1

WIL-UNI-2a57d06c-35
0.164

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.164

View
Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.164

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Cc1nnc2c(=O)n(CC(=O)NCC3CC3)c3cccnc3n12

MAR-TRE-4b834d9a-84
0.164

View
CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.164

View
O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.164

View
CCC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-67513f76-1
0.163

View
CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1

ROM-UNK-ef52a3c9-3
0.163

View
CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.162

View
CCn1c(=O)c(=O)n(CC(=O)NCCOC)c2cccnc21

MAR-TRE-7f7bb9f0-39
0.162

View
O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.162

View
CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.162

View
NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.162

View
Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1

KRI-MAR-d2e3ef86-20
0.162

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CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84
0.161

View
O=C(Nc1cnn(C2COC2)c1)N1CCCCNC(=O)C(F)(F)C1

RIC-ARG-a8e88843-8
0.161

View
CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-3
0.161

View
COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.161

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

LON-WEI-4d77710c-46
0.161

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

MAT-POS-b5746674-97
0.161

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

LON-WEI-5e7d1b3e-46
0.161

View
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.161

View
Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.161

View
CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.161

View
Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.161

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.161

View
Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)cc(=O)[nH]1

STU-CHA-545e7bd3-1
0.161

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.161

View
Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.161

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C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1

DAV-IMP-59dd6621-5
0.161

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.161

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Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

MAT-POS-b5746674-108
0.161

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Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

LON-WEI-4d77710c-35
0.161

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Discussion:

Contributor: Jarvist Moore Frost, Imperial College London - Mon, 11 May 2020 20:34:42 +0000