Molecule Details

EDJ-MED-edeb0d3a-3 View Submission
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2cccc(OC)c12
Molecular Properties
SMILES:
COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2cccc(OC)c12
MW: 416.11
Fraction sp3: 0.24
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 80.86
cLogP: 3.35
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ALP-POS-05819dc4-1

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

EDJ-MED-edeb0d3a-1
0.636

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

BEN-DND-b89db3f2-5
0.636

View
COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

MAT-POS-3b536971-1
0.625

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-2
0.625

View
COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-43
0.511

View
COc1ccc(F)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-3
0.469

View
COc1cc(Cl)c(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

VLA-UNK-eaa804fd-3
0.464

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

BEN-DND-7e92b6ca-2
0.457

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-1
0.455

View
COc1ccc(Cl)cc1C1CC2CCC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-14
0.453

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-6af13d92-3
0.453

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)c2cccc(Cl)c2)c1

ALP-POS-fc6c627f-1
0.449

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

ALP-POS-05819dc4-1
0.444

View
COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

EDJ-MED-d1cd9639-2
0.444

View
COc1ccc(Cl)cc1N1CC2CC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-7
0.442

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-2
0.441

View
COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-37
0.439

View
COc1ccc(Cl)cc1N1CC2CCC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-9
0.438

View
COc1ccc(Cl)cc1C1CC2CC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-8
0.434

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COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12

MAT-POS-3b536971-2
0.424

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COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C

DAR-DIA-1a77c53a-17
0.418

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C

DAR-DIA-1a77c53a-18
0.417

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-20
0.417

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C

DAR-DIA-1a77c53a-3
0.414

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-19
0.414

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C

DAR-DIA-1a77c53a-4
0.414

View
CNC(=O)COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-4
0.413

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1

DAR-DIA-1a77c53a-10
0.411

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1

DAR-DIA-1a77c53a-11
0.411

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C1CC1

DAR-DIA-1a77c53a-23
0.409

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1

DAR-DIA-1a77c53a-12
0.404

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1

DAR-DIA-1a77c53a-13
0.404

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C1CC1

DAR-DIA-1a77c53a-24
0.402

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cc(F)ccc1F

DAR-DIA-1a77c53a-21
0.402

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C

DAR-DIA-1a77c53a-5
0.400

View
COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3OCC3CC3)c12

EDJ-MED-bbe8e3da-2
0.400

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C

DAR-DIA-1a77c53a-6
0.400

View
COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4ccc(Cl)cc43)c12

ALP-POS-bea7b391-2
0.398

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-15
0.390

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12

EDJ-MED-6af13d92-2
0.382

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-16
0.381

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cc(F)ccc1F

DAR-DIA-1a77c53a-22
0.381

View
COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3Oc3ccn[nH]3)c12

EDJ-MED-bbe8e3da-1
0.378

View
COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4cc(Cl)c(Cl)cc43)c12

ALP-POS-bea7b391-3
0.376

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

ALP-POS-fc6c627f-3
0.376

View
COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.368

View
COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-2
0.366

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12

EDJ-MED-6af13d92-1
0.356

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

MAT-POS-590ac91e-42
0.352

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(N(C)C)c23)c2cccc(Cl)c2)c1

ALP-POS-fc6c627f-2
0.351

View
COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.340

View
COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.340

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

MAT-POS-916a2c5a-2
0.305

View
COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.302

View
COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.302

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

ALP-POS-3fc1724e-1
0.300

View
COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

EDJ-MED-d1cd9639-1
0.300

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-19
0.298

View
COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-1
0.292

View
COc1ccc2c(C(=O)N(CCc3cccc(OC)c3OC)c3cccc(Cl)c3)cc(=O)[nH]c2c1

ALP-POS-19e898d3-1
0.292

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-20
0.288

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-23
0.282

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

MAT-POS-590ac91e-32
0.282

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-18
0.280

View
COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.280

View
COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1

MAT-POS-590ac91e-54
0.280

View
CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)c2O1

MAT-POS-590ac91e-53
0.279

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

NAU-LAT-a5c7d7cb-7
0.278

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-24
0.277

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

JAN-GHE-82a280f8-3
0.274

View
COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-1
0.272

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-22
0.272

View
COc1ccccc1OC[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ADA-UCB-6c2cb422-8
0.269

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-17
0.268

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

DAR-DIA-8e329c92-4
0.268

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

MAR-UCB-f313ec4d-4
0.266

View
COc1cc(Cl)cc(CC(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-POS-3b92565d-5
0.266

View
CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-55
0.265

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-4
0.264

View
COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cc(OC)ccc23)c2cccc(Cl)c2)c1

ALP-POS-19e898d3-2
0.264

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

MAT-UCB-70f7c0f7-4
0.264

View
O=C(CCOc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

NAU-LAT-a5c7d7cb-9
0.264

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-21
0.263

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

DAR-DIA-8e329c92-7
0.261

View
COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.259

View
COc1ccc(Cl)cc1C(=O)N1CCN(C(C)c2cccc(F)c2)CC1

JAR-KUA-8c13982c-20
0.259

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

DAR-DIA-8e329c92-6
0.259

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-51
0.259

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

DAR-DIA-8e329c92-5
0.259

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

ERI-UCB-a0b0dbcb-9
0.257

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

BEN-DND-7e92b6ca-13
0.257

View
COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-5
0.255

View
COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-41
0.254

View
COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.254

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

MAT-UCB-70f7c0f7-1
0.254

View
COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-4
0.252

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2c1CCCC2

MAT-POS-35d3f55a-2
0.252

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

MAT-UCB-70f7c0f7-3
0.252

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

ADA-UCB-b1b30a00-2
0.252

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

ERI-UCB-a0b0dbcb-11
0.252

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 08 Dec 2020 11:44:29 +0000