Molecule Details

JOH-UNI-522b0723-10 View Submission
N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1
Molecular Properties
SMILES:
N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1
MW: 308.341
Fraction sp3: 0.24
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 78.25
cLogP: 2.04218
Covalent Warhead: ✔️
Covalent Fragment: ✗

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.675

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.649

View
N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.642

View
CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.620

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1

JOH-UNI-522b0723-8
0.620

View
CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.573

View
CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-7
0.529

View
N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.380

View
N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.375

View
Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.365

View
N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.361

View
N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.357

View
N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.356

View
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.348

View
O=C(Nc1cccnc1)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-1
0.348

View
O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.338

View
O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.329

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.323

View
O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.323

View
O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.321

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.319

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.319

View
N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.319

View
CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-5
0.319

View
N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.317

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

MAR-TRE-f5c2d31c-81
0.316

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.313

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.312

View
Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.312

View
N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-1
0.312

View
N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.310

View
Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.309

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.309

View
N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.309

View
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.307

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.307

View
N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.304

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.304

View
N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.298

View
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.297

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.296

View
CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.295

View
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83
0.295

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.295

View
Nc1nc(C(=O)Nc2cccnc2)nc(N2CCOCC2)n1

MAR-TRE-2fd8122f-89
0.295

View
O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-36
0.295

View
Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.294

View
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.293

View
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.293

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.293

View
O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-1
0.292

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1

MAR-TRE-2fd8122f-15
0.292

View
O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.292

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.291

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.291

View
NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.291

View
Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.290

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.290

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.289

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.289

View
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

MAR-TRE-67513f76-51
0.289

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-5
0.288

View
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.287

View
O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.287

View
CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-7
0.287

View
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-799db12b-34
0.287

View
O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.286

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.286

View
N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.286

View
Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.286

View
Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.286

View
N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.286

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.284

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.284

View
N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.284

View
O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1

CAS-DEP-e179b1f5-3
0.284

View
O=C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-8ed8d9ec-6
0.283

View
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-33
0.283

View
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.283

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.283

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

KRI-MAR-d2e3ef86-15
0.283

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.282

View
CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.282

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22
0.282

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-6
0.280

View
CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.279

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42
0.279

View
COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.279

View
Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-19
0.277

View
C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.277

View
O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.277

View
Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.275

View
Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.275

View
COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.274

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
0.274

View
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39
0.274

View
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.273

View
O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.272

View
CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.272

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.270

View

Discussion:

Contributor: John SPENCER, University of Sussex - Wed, 25 Mar 2020 12:15:35 +0000