Molecule Details

DAR-DIA-b80f1cd7-13 View Submission
O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1
Molecular Properties
SMILES:
O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1
MW: 421.12
Fraction sp3: 0.26
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 62.74
cLogP: 4.41
Covalent Warhead: ✗
Covalent Fragment: ✗

hydantoin

CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

MAT-POS-6c284e65-1

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCOC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-11
0.805

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-14
0.784

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-12
0.736

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O=C1N(c2cncc3ccccc23)C(=O)C2(CCCO2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-9
0.663

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-3
0.656

View
O=C1N(c2cncc3ccccc23)C(=O)C2(CCCN2)N1Cc1cccc(Cl)c1

DAR-DIA-b80f1cd7-10
0.619

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O=C1N(Cc2cccc(Cl)c2)CC2(CCOC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-6
0.616

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O=C1N(Cc2cccc(Cl)c2)CC2(CCCO2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-7
0.600

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O=C1N(Cc2cccc(Cl)c2)CC2(CCCCO2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-8
0.594

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNCC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-4
0.559

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O=C1N(Cc2cccc(Cl)c2)CC2(CCNC2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-5
0.553

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O=C1CN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-1
0.543

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O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.536

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-4
0.490

View
O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5
0.490

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CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-7
0.458

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O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-3
0.448

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1

VLA-UNK-f702bf1c-2
0.441

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1nc[nH]n1

VLA-UNK-f702bf1c-3
0.437

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1cc(Cl)c(Cl)cc12

VLA-UNK-56836b69-3
0.435

View
O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.434

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CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12

VLA-UNK-83c3754c-2
0.434

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1

VLA-UCB-34f3ed0c-15
0.432

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCN1CCNCC1

VLA-UNK-f702bf1c-7
0.432

View
O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.431

View
O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.431

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UNK-f702bf1c-6
0.429

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UCB-34f3ed0c-14
0.429

View
O=C1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-2
0.427

View
O=C1COC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-1
0.427

View
O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.426

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-689df078-4
0.422

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1nc[nH]n1

VLA-UNK-f702bf1c-8
0.421

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1cc[nH]n1

VLA-UNK-f702bf1c-1
0.421

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O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-cf7facf1-1
0.421

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1
0.421

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O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-11
0.421

View
O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.420

View
O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-2
0.420

View
O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.420

View
O=C1CC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-4
0.418

View
O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.416

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-2
0.411

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12

EDJ-MED-7587a9ee-1
0.411

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12

MAT-POS-2e8b2191-8
0.411

View
CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-1
0.410

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)Cc1ccc(Cl)cc12

EDJ-MED-24007d8a-2
0.408

View
O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-5
0.408

View
O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.406

View
O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.406

View
O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-7
0.404

View
O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.404

View
O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-1
0.404

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.404

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O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.404

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O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.404

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O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-12
0.402

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O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-5
0.400

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

BEN-BAS-c2bc0d80-6
0.400

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-2
0.400

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-94643566-1
0.400

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CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

EDJ-MED-24007d8a-1
0.398

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-12
0.398

View
O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.395

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1ccc(Cl)cc12

VLA-UNK-ba665ac8-2
0.395

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)C(=O)N2C

MAT-POS-ddfe83c6-5
0.393

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O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

JOH-MSK-b735e33c-1
0.392

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C(=O)CNC)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-3
0.392

View
O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6
0.389

View
O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-3
0.389

View
O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-ba665ac8-1
0.389

View
O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-1
0.388

View
O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-3
0.388

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O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1

MAT-POS-d8472c4f-1
0.388

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O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.387

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-dbcb2afb-1
0.387

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-c2d406ed-2
0.387

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-2
0.387

View
O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-56836b69-2
0.385

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C(=O)CNC)C(=O)c1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-4
0.385

View
O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.384

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

EDJ-MED-a6bd6de0-1
0.382

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

EDJ-MED-b0f3342b-1
0.382

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-1
0.381

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-1
0.381

View
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-2
0.380

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.378

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O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.378

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O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.378

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COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-1
0.377

View
O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.376

View
O=C1C(c2cccc(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-1
0.376

View
O=C1N[C@]2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-83c3754c-1
0.376

View
O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-4
0.376

View
O=C1NCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-4
0.376

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NCC1(F)CC1)Cc1ccc(Cl)cc12

EDJ-MED-3af0740c-6
0.376

View
O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-6
0.375

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-2
0.375

View
O=C1CNC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-5
0.375

View
O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.374

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Thu, 10 Jun 2021 22:24:25 +0000