Molecule Details

DAV-CRI-e1c2b579-1 View Submission
CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O
Molecular Properties
SMILES:
CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O
MW: 336.82
Fraction sp3: 0.85
HBA: 6
HBD: 4
Rotatable Bonds: 7
TPSA: 119.13
cLogP: -1.7518
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

Filter1_2_halo_ether

Filter84_nitrogen_mustard

Long aliphatic chain

Alkyl Halide

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

AAR-POS-0daf6b7e-21

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(N)=O

DAV-CRI-e1c2b579-2
0.842

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CN

DAV-CRI-e1c2b579-5
0.787

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CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-3
0.787

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CC(N)=O

DAV-CRI-e1c2b579-4
0.787

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CCC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(C)=O

DAV-CRI-e1c2b579-6
0.754

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(O)CO

DAV-CRI-e1c2b579-7
0.742

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.246

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CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O

KEI-TRE-fa9ada3e-14
0.226

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CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-3
0.219

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.218

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.218

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.217

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.216

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43
0.211

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CC(NC(=O)NC(=O)CCl)C1CC2CCC1C2

MAK-UNK-f983951f-18
0.210

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.209

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.208

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.206

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.204

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NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1

DAV-CRI-de95a6f4-1
0.200

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CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O

DAN-PUR-3907f623-2
0.198

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CC(O)N1CCN(C2=C(C#N)C(F)=C(Cl)CC2C(O)S(N)(=O)=O)CC1C

JON-UIO-f971c856-5
0.196

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.195

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.195

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

VIK-SYN-bf9c9ac8-2
0.194

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CC=NC12

DAV-CRI-eab5efcb-6
0.193

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COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.192

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.191

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.191

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.190

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.190

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.188

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N=C(N)N1C(C(=O)NC(CCS)C(=O)C(N)=O)CC2CC21

BEL-FAC-240e5663-1
0.188

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

MAK-UNK-af83ef51-2
0.188

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

DAV-CRI-de95a6f4-2
0.188

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NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-76
0.187

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.186

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.186

View
CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.186

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CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-23
0.185

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CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.184

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OCC1CN(Cc2ccccc2)CCO1

MAK-UNK-a7992eb3-21
0.183

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CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.183

View
CC(C)NC(=O)N[C@@H]1N=CCN2N=C3[C@H](NC(C)C(N)=O)N=CCN3N=C12

JAR-IMP-f500b4ba-3
0.183

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CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O

SHA-THE-408e7524-10
0.183

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CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.182

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.182

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.181

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.181

View
CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.181

View
CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.181

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CC(NC(=O)CCl)C1=CC(Cl)=CC2N=CCC12

DAV-CRI-eab5efcb-7
0.180

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.179

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COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.178

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COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-82
0.178

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CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.177

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O=C(CCl)N1CCN(C(O)C(O)CN2CCC(O)CC2)CC1

MAK-UNK-e4a48a85-12
0.176

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CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-7
0.176

View
CC(=O)N1CC(Oc2csc(CCl)n2)CC1C(=O)O

MAR-TRE-36bf7dba-29
0.176

View
CC(=O)N[C@H](C(=O)CC[N+](=O)[O-])[C@@H](C)O

ANT-OPE-8e6e7f4d-1
0.176

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CNC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-2
0.176

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.175

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.175

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.174

View
COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.174

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.174

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.174

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.173

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.173

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.173

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-8
0.172

View
CC(=O)[C@@H]1C2C[C@@](CC(N)=O)(CN2C(=O)CCl)N1C(C)=O

MAK-UNK-ec98eaf6-31
0.172

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CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.172

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)Oc1ccccc1NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-6
0.172

View
CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-8
0.172

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.172

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-4
0.172

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COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.172

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COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.171

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-5
0.171

View
CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.171

View
NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.171

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

MAR-TRE-85681e92-73
0.171

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)O

AAR-POS-d2a4d1df-42
0.171

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)O

MAT-POS-59e2c5d7-1
0.171

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CC(NC(=O)c1conc1CCl)C(N)=O

MAR-TRE-a78003aa-34
0.171

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

JON-UIO-066ce08b-5
0.171

View
CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.170

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CC(NC(=O)CCl)c1cc(Cl)cc2c1CC=CC2

DAV-CRI-eab5efcb-1
0.170

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CSCC12

DAV-CRI-eab5efcb-8
0.170

View
C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.170

View
CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.170

View
CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.170

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CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-1
0.170

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.170

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-6
0.170

View
CC(=O)NC(Cc1ccc(OCC2CN(Cc3ccccc3)CCO2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-18
0.169

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.169

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

MAK-UNK-6ca90168-17
0.169

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

MAK-UNK-704ed37c-12
0.169

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 11:51:20 +0000