Molecule Details

Cc1ccncc1NC(=O)NCCBr
Ordered Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)NCCBr
MW: 258.119
Fraction sp3: 0.33
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 54.02
cLogP: 1.90642
Covalent Warhead:
Covalent Fragment:
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

Filter1_2_halo_ether

Filter9_metal

Filter75_alkyl_Br_I

Filter84_nitrogen_mustard

mustards

Alkyl Halide

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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CCC(=N)N

AAR-POS-d2a4d1df-17

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

AAR-POS-d2a4d1df-20

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.632

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.542

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.542

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.538

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.536

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.509

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.500

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.500

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.491

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.482

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.482

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.482

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.475

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.475

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.475

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.458

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

MAT-POS-590ac91e-11
0.458

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.456

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.453

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.453

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.452

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Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.450

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Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.450

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

SIM-DEM-f31d0e65-1
0.443

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.443

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.443

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.441

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.441

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

EDJ-MED-c9f55a56-1
0.438

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.438

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.438

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.435

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.435

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.435

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.433

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.433

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.431

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

BEN-DND-93268d01-8
0.431

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.429

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.429

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.429

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.429

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Cc1ccncc1NC(=O)Nc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-67
0.429

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.429

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.429

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.426

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.424

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.424

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.423

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.423

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.423

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.423

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.422

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.422

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Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.422

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.422

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.422

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

GAB-REV-70cc3ca5-21
0.422

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.422

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.422

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.422

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.422

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.422

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.422

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.419

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.419

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.419

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.418

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.418

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.418

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.417

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.415

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.415

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.415

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.415

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.415

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Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.414

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Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.414

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.413

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.413

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.412

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.411

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.411

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.409

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Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.409

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

BEN-DND-6de5dfa0-10
0.409

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Cc1ccncc1NC(=O)[C@@]12COC[C@@H]1C2

MAT-POS-590ac91e-3
0.409

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.409

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

MAT-POS-590ac91e-15
0.409

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.409

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.409

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.409

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.408

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.408

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

GAB-REV-70cc3ca5-3
0.408

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.406

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.406

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.405

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.405

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.403

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Discussion: