Molecule Details

ADA-UCB-b1b30a00-1 View Submission
Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21
Molecular Properties
SMILES:
Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21
MW: 362.14
Fraction sp3: 0.15
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 88.89
cLogP: 1.61
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12

MIC-UNK-8971c93c-1

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.523

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O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.518

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O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-4
0.506

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAT-POS-916a2c5a-2
0.494

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CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1

BEN-DND-7e92b6ca-3
0.494

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O=C(NCCOc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-a5c7d7cb-7
0.473

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COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4
0.473

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc12

DAR-DIA-8e329c92-11
0.468

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COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-3fc1724e-1
0.463

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.463

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.461

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.457

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2c1CCCC2

DAR-DIA-8e329c92-12
0.455

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CN1CCCc2c(S(N)(=O)=O)ccc(CCNC(=O)c3cc(=O)[nH]c4ccccc34)c21

DAR-DIA-8e329c92-13
0.443

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O=C(NCC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-6
0.442

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O=C(NCCOc1cccc2c1CCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-1
0.440

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12

MAT-POS-54c4bf04-1
0.436

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O=C1CC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-13
0.436

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O=C(NCCOc1cccc2c1OCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-2
0.433

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O=C1CCC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-14
0.431

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O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-17
0.427

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O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ALP-POS-3fc1724e-2
0.427

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COc1ccccc1OCC(CC(C)C)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-6
0.427

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O=C(NCCOc1cccc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-15
0.422

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COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.421

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O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.417

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O=C1CCC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-18
0.415

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CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.411

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.409

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COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-4
0.406

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O=C(NCCOc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-19
0.406

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O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-20
0.402

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O=C(NC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-7
0.396

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

DAR-DIA-8e329c92-4
0.394

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.392

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O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12

KRI-MAR-d2e3ef86-12
0.385

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O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-4
0.384

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1

DAR-DIA-8e329c92-7
0.377

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O=C(NNc1nc2cc(F)c(F)cc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-6
0.374

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COc1ccccc1OCC(CN1CCOCC1)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-8
0.373

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COc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-3
0.373

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COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

ADA-UCB-b1b30a00-2
0.373

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O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.371

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Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

MAT-POS-916a2c5a-3
0.360

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-4
0.360

View
O=C(CCc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

JAN-GHE-82a280f8-2
0.359

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O=C(c1cc(=O)[nH]c2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-1
0.357

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc(=O)[nH]c2ccccc12

ALP-POS-bea7b391-1
0.356

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-22
0.355

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCn2ccnc2C1

BEN-DND-7e92b6ca-9
0.354

View
O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.354

View
O=C(c1ccccc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-6
0.352

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.347

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-12
0.347

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-4
0.347

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O=C(COc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

JAN-GHE-82a280f8-3
0.346

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

BEN-DND-7e92b6ca-10
0.344

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

KRI-MAR-d2e3ef86-5
0.344

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1

BEN-DND-7e92b6ca-16
0.344

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(F)c2)CC1

BEN-DND-7e92b6ca-15
0.343

View
COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-2
0.343

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COc1ccccc1OC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-9
0.343

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-32
0.343

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

EDJ-MED-78f964c8-1
0.340

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

MAT-POS-916a2c5a-4
0.340

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Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-7
0.340

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-2
0.340

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

BEN-DND-7e92b6ca-7
0.337

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2F)CC1

ALP-POS-3fc1724e-3
0.337

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-1
0.333

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1

BEN-DND-7e92b6ca-14
0.333

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CC(Nc2cccc(Cl)c2)C1

NAU-LAT-56d5284e-8
0.333

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.330

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.330

View
COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-13
0.330

View
O=C(NCCn1c(=O)[nH]c2ccccc2c1=O)c1cncnc1

MAR-TRE-66ac689e-91
0.330

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.327

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.327

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COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-8
0.327

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CC2(C1)CN(c1cccc(Cl)c1)C2

NAU-LAT-56d5284e-5
0.327

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COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-5
0.324

View
CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.324

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5
0.324

View
COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

BEN-DND-7e92b6ca-12
0.324

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-4
0.324

View
N#Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-3
0.324

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-8
0.321

View
COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-11
0.321

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-13
0.321

View
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-b89db3f2-5
0.321

View
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

EDJ-MED-edeb0d3a-1
0.321

View
C[C@@]1(c2cccc(Cl)c2)CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1=O

VLA-UCB-eb340134-2
0.321

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O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-20
0.320

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC2CC1CN2c1ccccc1

MAK-UNK-df1a028e-3
0.320

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O=C1CN(c2cccc(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12

JAN-GHE-82a280f8-1
0.317

View
N#Cc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-14
0.317

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.317

View
CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-3
0.315

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COc1ccccc1OCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-fc6c627f-3
0.315

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-1
0.314

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Discussion:

Contributor: Adam, UCB - Wed, 08 Jul 2020 02:52:35 +0000