Molecule Details

DAR-DIA-842b4336-21 View Submission
Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1
MW: 256.265
Fraction sp3: 0.15
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 83.81
cLogP: 2.04052
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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O=C(Cc1cc2cccnc2[nH]1)Nc1ncc(Cl)o1

DAR-DIA-842b4336-22
0.769

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N#Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1

DAR-DIA-842b4336-20
0.690

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Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-18
0.583

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.577

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.568

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-17
0.533

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.526

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.342

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Cc1ccncc1NC(=O)Cc1nc2ncccc2o1

GAB-REV-70cc3ca5-11
0.293

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.283

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.280

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.274

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.271

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.270

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.270

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.270

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.269

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O=C(Nc1cc2cccnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)CC2CCCCC21

JAN-LUN-04aedcc0-3
0.267

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COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.265

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.265

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.264

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.261

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.259

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.258

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Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.258

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CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.256

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CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.255

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.253

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.253

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.253

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.250

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.250

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.250

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.250

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.250

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.248

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.247

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.245

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.245

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.245

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.245

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CCC(C(=O)Cc1c[nH]c2ncccc12)C(O)N(C)C

MAK-UNK-b1917cc8-5
0.244

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.244

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.244

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.243

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.242

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.242

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.242

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Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1

GAB-REV-70cc3ca5-23
0.242

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.242

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C=Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-2
0.242

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.241

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.241

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.241

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

MAR-TRE-c8530538-89
0.240

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.240

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.240

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Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.240

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.240

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.240

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.240

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.239

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O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12

VLA-UCB-00f2c2b3-7
0.239

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.239

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.239

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.239

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.239

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.238

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CC(=O)CCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cccc12

RAM-SYN-2a37ce6c-3
0.238

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.238

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.238

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CC(C)(C#N)c1cc(CC(=O)NC(N)=O)cc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-31
0.238

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.238

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.237

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O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12

UNK-UNK-2ede4078-51
0.237

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CCc1ccc2oc(Br)c(CC(=O)Nc3cccnc3)c2c1

MAR-TRE-f6f5f473-95
0.237

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Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.237

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.237

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.237

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.237

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.236

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Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.236

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.236

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.236

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.236

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Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.236

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.235

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.235

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.235

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.235

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Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)o1

MAR-TRE-67513f76-2
0.235

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Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.235

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2cc[nH]c12

NAU-LAT-30527ac5-2
0.235

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.235

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CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1
0.235

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.234

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.234

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.234

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CCc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)n1

JAG-UCB-a3ef7265-23
0.234

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 16 Mar 2020 18:45:23 +0000