Molecule Details

TRI-UNI-97428359-3 View Submission
O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1
Molecular Properties
SMILES:
O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1
MW: 407.44
Fraction sp3: 0.4
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 60.5
cLogP: 2.7218
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.750

View
O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.743

View
CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.349

View
O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.323

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.321

View
Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.320

View
Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.320

View
Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1

AAR-UNI-c25c2f1e-54
0.312

View
Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.303

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

STE-KUL-2e0d2e88-1
0.286

View
O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.284

View
O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.284

View
O=c1c(NCCN2CCNCC2)c(N(Cc2ccccn2)Cc2ccccn2)c1=O

CAT-CEN-91a3f3b0-1
0.284

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.279

View
CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.279

View
O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.278

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.275

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.275

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.271

View
O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.270

View
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.267

View
COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.264

View
Cn1cc(CN(C(=O)Nc2n[nH]c3ccccc23)c2ccc(N3CCOCC3)cc2)cn1

ALP-POS-a3de0cb1-11
0.261

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

GIA-UNK-7337c2f3-12
0.260

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.260

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)C(F)(F)F)cc2F)CC1

NIM-UNI-310206f0-12
0.260

View
O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccccn1

MAR-TRE-fd17a9b8-70
0.259

View
O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.259

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.259

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-22
0.255

View
Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1

MAT-POS-b5746674-68
0.254

View
O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1

DRA-CSI-7ec17797-6
0.254

View
Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.252

View
Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.252

View
Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1

IAN-BAS-36ca50f1-1
0.252

View
CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.250

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

SIM-DEM-2843056b-3
0.250

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Nc3ccncc3)cc2F)CC1

NIM-UNI-310206f0-42
0.250

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

MAT-POS-2492181e-2
0.248

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-c7881798-8
0.246

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-82e3a7c7-7
0.246

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-c7881798-5
0.246

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-82e3a7c7-8
0.246

View
CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-3
0.246

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

SIM-DEM-2843056b-7
0.245

View
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCN1CCOCC1

MAR-TRE-7f7bb9f0-71
0.243

View
Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-19
0.243

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-24
0.243

View
Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.243

View
CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.243

View
O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1

BAR-COM-4e090d3a-54
0.241

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.241

View
O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

UNK-UNK-2ede4078-24
0.241

View
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.240

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.237

View
COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1

NIM-UNI-310206f0-11
0.236

View
COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1

BRU-UNI-248b30bc-40
0.236

View
C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.235

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-28
0.235

View
O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.234

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.234

View
Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.234

View
O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

MAT-POS-162a9720-5
0.233

View
Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.233

View
CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.232

View
O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.232

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)CC1

NIM-UNI-05f93fcc-10
0.231

View
NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.231

View
COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1

BRU-UNI-248b30bc-29
0.230

View
O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1

MAR-TRE-c8530538-68
0.230

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.230

View
Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)nc1

NIM-UNI-310206f0-15
0.230

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.229

View
CN1CCN(c2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)CC1

LYN-UNI-c2dd631d-6
0.229

View
CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.229

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-50
0.228

View
Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-41
0.228

View
O=C(CCl)N1CCN(c2c(F)cc(Nc3ncccn3)cc2F)CC1

NIM-UNI-310206f0-5
0.228

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.227

View
CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1

UNK-UNK-2ede4078-11
0.226

View
CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.226

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

NIM-UNI-ed9fc491-2
0.226

View
CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.226

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccccn3)CC2)cc1

WAR-XCH-b72a1bbc-41
0.225

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.224

View
O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.224

View
CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.224

View
O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.224

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1ccc(-n2cnnc2)cc1

ALP-POS-c0c213c9-18
0.224

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-16
0.223

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.223

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.223

View
CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1

BAR-COM-4e090d3a-17
0.223

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.223

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-18
0.223

View
COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-16
0.223

View
CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

MAT-POS-ea426761-85
0.222

View
C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.222

View
Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-16
0.222

View
CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-31
0.222

View

Discussion:

Contributor: Trippier Lab, University of Nebraska Medical Center - Sat, 21 Mar 2020 01:28:16 +0000