Molecule Details

SIM-DEM-163f01e0-1 View Submission
CC(=O)NCCN1CCC(CNS(C)(=O)=O)(CC(=O)Nc2cnccc2C)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)NCCN1CCC(CNS(C)(=O)=O)(CC(=O)Nc2cnccc2C)CC1
MW: 425.555
Fraction sp3: 0.63
HBA: 6
HBD: 3
Rotatable Bonds: 9
TPSA: 120.5
cLogP: 0.486120000000002
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Hetero_hetero

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.487

View
COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.446

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.416

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.416

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.416

View
Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.414

View
CNC(=O)COC1(CC(=O)Nc2cnccc2C)CCN(C)CC1

SIM-DEM-2d7ee9fd-1
0.412

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.407

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.407

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.402

View
CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.398

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.398

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.398

View
Cc1ccncc1NC(=O)CC12CCCC1C2

MAT-POS-590ac91e-25
0.396

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.392

View
Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.391

View
Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1

ASH-UNK-40b46b30-11
0.389

View
CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.387

View
Cc1ccncc1NC(=O)CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-3
0.386

View
Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.385

View
CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.383

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.380

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.380

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.380

View
Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.380

View
CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-10
0.380

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.378

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.376

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.376

View
Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.375

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.374

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.373

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1=O

BEN-DND-22e6b372-2
0.372

View
Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.372

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.371

View
Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.371

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.368

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.368

View
Cc1ccncc1NC(=O)CN1CCn2c(C)cnc2C1

BEN-DND-6de5dfa0-8
0.367

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.367

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.367

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.367

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.366

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.366

View
C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.366

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.365

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.365

View
Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.365

View
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.365

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.362

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.362

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.362

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.362

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.361

View
CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.360

View
Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

MAK-UNK-372b0df5-3
0.359

View
Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

MIH-UNI-6b9ca91a-3
0.356

View
Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.354

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.354

View
Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.354

View
CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.353

View
Cc1ccncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-4
0.353

View
Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.351

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.351

View
Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.351

View
Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.350

View
Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1

PET-SGC-6016d8e6-1
0.349

View
Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.349

View
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12

PET-SGC-1c3a473d-1
0.349

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.348

View
Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.348

View
Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.348

View
Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.347

View
Cc1ccncc1NC(=O)Cc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-62
0.347

View
Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-63
0.347

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.347

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.347

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.347

View
Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.345

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc2c(CCNS(C)(=O)=O)c[nH]c12

NAU-LAT-0543f7f2-4
0.345

View
Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.344

View
Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.344

View
Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.344

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.344

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.344

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.344

View
CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.343

View
Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.343

View
Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.343

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1

DAN-RED-da448e80-9
0.343

View
Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.343

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

NAU-LAT-0543f7f2-1
0.343

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.341

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.341

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.341

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.341

View
Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.341

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.340

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.340

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.340

View

Discussion:

Contributor: Simon Wheeler, De Montfort University - Mon, 06 Apr 2020 18:27:21 +0000