Molecule Details

GIA-UNK-d2defdc3-7 View Submission
O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1
Molecular Properties
SMILES:
O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1
MW: 308.765
Fraction sp3: 0.4
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 66.48
cLogP: 1.2153
Covalent Warhead: ✔️
Covalent Fragment: ✗
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: synthesis in progress

Ketones

aliphatic ketone not ring and not di-carbonyl

Ketone

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.580

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O=C(CCl)NCC(=O)C1CCCN1C(=O)C1CCCCC1

GIA-UNK-d2defdc3-8
0.500

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O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.444

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.333

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.320

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.296

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.295

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NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1

SAD-SAT-89668ff1-2
0.284

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O=C(CCl)NCC(=O)N1CCCC1

SAD-SAT-65574d3f-7
0.284

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.283

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.282

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.282

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.280

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.278

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O=C(CCl)N1CCCC2CCCCC21

MAK-UNK-f983951f-12
0.278

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.275

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O=C(NC1CCN(C(=O)CCl)CC1NCc1ccccc1)c1ccccc1

SIM-SYN-7db9eb24-1
0.275

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.272

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.271

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O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2

FRA-BIO-8bf1eac9-13
0.271

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CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.266

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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.266

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.265

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.265

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.265

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.263

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O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)C1CCSC1

DAN-MCD-5390ac8b-1
0.263

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.262

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C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-4
0.260

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.260

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.260

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.259

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.259

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

MAR-TRE-fd17a9b8-5
0.258

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.257

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CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1

BAR-COM-4e090d3a-59
0.255

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.253

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.250

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.250

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.250

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O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.250

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O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.250

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.250

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O=C(CCl)NC[C@@H]1COc2ccccc2O1

MAR-TRE-6a44bbf2-91
0.250

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Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.250

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.250

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.250

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.250

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CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-96
0.247

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O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38
0.247

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.247

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.247

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.247

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C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

JOH-UNI-8a168a37-1
0.247

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

MAR-TRE-fd17a9b8-9
0.245

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O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-9
0.245

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O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-9
0.245

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.245

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.244

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.244

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.244

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.244

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.244

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O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.242

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CCC(C(=O)O)N1CCCC(NC(=O)c2ccc3ccccc3c2)C1

RED-RED-10c9212c-36
0.242

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.242

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O=C(Nc1ccn(-c2ccccc2)n1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-12
0.242

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.241

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CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.241

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.241

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.241

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CCCn1cc(CCNC(=O)C2CCCO2)c2cccnc21

MAR-TRE-3159af1a-97
0.240

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1

DAN-MCD-1c3944e2-1
0.240

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O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9b81d1fa-1
0.240

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O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-b3a5626f-1
0.240

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.239

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.239

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.238

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O=C(O)[C@@H]1CCCN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1

FAR-UNI-736b943a-4
0.238

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O=C(O)[C@@H]1CCCN1C(=O)CC(CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1

AAR-POS-fca48359-7
0.238

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O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.237

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.237

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-13f611db-1
0.237

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1

DRA-CSI-3ab97369-13
0.237

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CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-25
0.237

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.237

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O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1

TAT-ENA-80bfd3e5-11
0.237

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1

JOE-SYG-2c9a1216-1
0.237

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.236

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.236

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COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-2
0.236

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COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-1
0.236

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.235

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-3
0.235

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O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12

BRU-UNI-418e22dc-6
0.235

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CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)CC(Cc1ccccc1)C(=O)NC1OCc2ccccc21

ARI-TAT-5792557e-16
0.235

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.235

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.233

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.233

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O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.233

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Discussion:

Contributor: Gianfranco Lopopolo - Mon, 23 Mar 2020 18:59:59 +0000