Molecule Details

AAR-RCN-67438d21-1 View Submission
CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C
Molecular Properties
SMILES:
CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C
MW: 231.12
Fraction sp3: 0.55
HBA: 5
HBD: 0
Rotatable Bonds: 1
TPSA: 68.03
cLogP: 0.65
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4255483941
MolPort: MolPort-000-141-368
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

boron_warhead

heavy metal

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

Si,B,Se atoms

unacceptable atoms

Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.366

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.366

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.341

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.341

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.341

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.341

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.333

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.333

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.333

View
CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.308

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.288

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.288

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.286

View
CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.273

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.269

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.269

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.268

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.264

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.264

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.263

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.263

View
N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.255

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.254

View
CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.254

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.250

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.250

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.246

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.246

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.246

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.246

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.241

View
N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.241

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.241

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.231

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.229

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.224

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.217

View
Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.217

View
CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.215

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.213

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.204

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.204

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.204

View
CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.203

View
CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.200

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.200

View
CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.197

View
CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.195

View
CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.194

View
N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.194

View
CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.194

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.190

View
Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.190

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.188

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.188

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.185

View
N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.185

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.183

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.182

View
CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.181

View
CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.181

View
CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.179

View
CCNc1ncc(C#N)cc1CNc1cc(O)no1

JAN-UNI-2e92c4b1-5
0.178

View
CCCc1oc(C#N)cc1CSc1nnc(N)s1

MAR-TRE-14ce9fd6-39
0.178

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.178

View
Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.177

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.177

View
N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.175

View
CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.175

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.175

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.173

View
N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.173

View
CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.173

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.172

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.172

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.171

View
Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.170

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.170

View
N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1

MAK-UNK-9955b1f3-6
0.169

View
CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.169

View
CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.169

View
CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.167

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.167

View
N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.167

View
N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1

BEN-DND-61647d40-9
0.167

View
CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.167

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.167

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.167

View
CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.167

View
CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1

MAR-TRE-a3327163-55
0.165

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.164

View
CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.164

View
CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.164

View
CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.164

View
N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.164

View
N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.164

View
C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.164

View
N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.163

View
N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.163

View
N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.163

View

Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Thu, 13 Aug 2020 13:12:41 +0000