Molecule Details

WIL-UNI-d4749f31-18 View Submission
O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1
Molecular Properties
SMILES:
O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1
MW: 314.12
Fraction sp3: 0.0
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 70.14
cLogP: 2.96
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2021-07-29

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

acyl hydrazine

CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-11
0.265

View
O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.261

View
CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-7
0.261

View
Cc1[nH]c2ccccc2c1C(=O)NNc1nc2cccnc2s1

WIL-UNI-d4749f31-21
0.255

View
O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.254

View
O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1

IAN-BAS-b0010df8-1
0.245

View
O=C(CNC(=O)c1c[nH]c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-68
0.238

View
O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.238

View
O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.238

View
CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.237

View
Cc1ccncc1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-5
0.236

View
Cc1ccncc1NC(=O)CNc1c[nH]c2ccccc12

GAB-REV-70cc3ca5-17
0.236

View
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.232

View
Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.231

View
O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.230

View
O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1

WIL-UNI-2a57d06c-18
0.229

View
O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.229

View
O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-1ef4e90e-4
0.229

View
O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.228

View
O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.225

View
O=C(NNc1cc(O)nc2ncccc12)c1ccnc2ccccc12

WIL-UNI-2a57d06c-38
0.225

View
O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.224

View
CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.223

View
O=C(NC(C(=O)O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-8190bb11-25
0.223

View
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.223

View
O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ncccc4c3)cccc2c1)C(F)(F)F

ARI-TAT-5792557e-8
0.222

View
Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.222

View
O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.221

View
COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.220

View
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.220

View
O=C(Nc1ccc2c(=O)cc[nH]c2c1)c1ccc2ccncc2c1

WIL-UNI-d4749f31-2
0.218

View
Clc1cncc(COc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-3
0.218

View
O=C(N(c1cccnc1)c1cnc(-c2ccc3ncccc3c2)[nH]1)n1ccnc1

IAN-BAS-a0d88a3d-1
0.217

View
CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1

AAR-UNI-c25c2f1e-73
0.216

View
CC1C(=O)NCCN1C(=O)CCCc1c[nH]c2ccccc12

RED-RED-10c9212c-42
0.216

View
O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.216

View
COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.216

View
Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12

GAB-REV-70cc3ca5-6
0.216

View
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.214

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-62
0.214

View
O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1

GIA-UNK-b9c616ea-4
0.214

View
O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.214

View
O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.214

View
OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-1
0.214

View
O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.213

View
Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-52
0.212

View
O=C(NS(=O)(=O)c1cccc2ncccc12)c1cncnc1

MAR-TRE-92684b97-90
0.212

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.212

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.212

View
CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12

MAR-TRE-66ac689e-52
0.211

View
O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.211

View
CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.211

View
O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.210

View
O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.209

View
O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.209

View
C=CC(=O)NC(C(=O)NCc1cc2ccccc2[nH]1)c1cccnc1

NIM-UNI-bb9030bf-7
0.209

View
O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.208

View
O=C(N/N=C1\CCc2ccccc21)c1cc(-c2ccco2)nc2ccccc12

CHE-UNK-3dacc16b-1
0.208

View
Clc1cncc(CCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-7
0.208

View
Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1

COM-UCB-1ef4e90e-21
0.208

View
CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-5
0.208

View
O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.208

View
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-6
0.207

View
CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.207

View
CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67
0.207

View
O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.207

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1

MAT-POS-173a45da-2
0.206

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3c[nH]c4ccccc34)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-49
0.206

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.206

View
O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.206

View
Cc1nc2ccc(C(=O)Nc3nn4cnnc4s3)cc2nc1C

WIL-UNI-2a57d06c-23
0.206

View
O=C(Nc1cncc2ccccc12)c1ccnc2cc(Cl)c(Cl)cc12

MAT-POS-d8472c4f-4
0.205

View
O=C(Nc1n[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-17
0.205

View
CCC1NCCC(CN)C1NC(=O)CCc1c[nH]c2ccccc12

FEL-WAB-fb168420-3
0.205

View
O=C(NCCCc1ccccc1)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-f6f5f473-1
0.205

View
Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.204

View
Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.204

View
OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-3
0.204

View
O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.204

View
O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.204

View
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.204

View
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1

MAR-TRE-74c6519b-79
0.204

View
CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

ROD-LAS-d5538ff9-6
0.204

View
c1ccc2[nH]ccc2c1

KTA-UNK-dac325de-2
0.203

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c2ccccc12

JIN-POS-6dc588a4-5
0.202

View
Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.202

View
O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12

WIL-UNI-d4749f31-37
0.202

View
Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21

WIL-UNI-2a57d06c-7
0.202

View
O=C1C[C@]2(CCCN(C(=O)Nc3cccc4ccccc34)C2)CN1

CLI-TLC-8ef8ff7b-1
0.202

View
COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-4
0.202

View
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccnc1

MAR-TRE-fd17a9b8-69
0.202

View
C=CC(=O)N(c1ccc2cc[nH]c2c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-68
0.202

View
O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.202

View
Cc1nc(NCC2CCCO2)sc1C(=O)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-25
0.202

View
CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.200

View
COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.200

View
O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.200

View
N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.200

View
O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.200

View
O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12

JOH-UNI-f0df842c-1
0.200

View

Discussion:

Contributor: William McCorkindale, University of Cambridge - Thu, 17 Jun 2021 00:22:20 +0000