Molecule Details

RAM-THI-7078c165-1 View Submission
O=C1Nc2cncc3ccc(cc23)OCCOC(=O)N2CCc3ccc(Cl)cc3C12
Molecular Properties
SMILES:
O=C1Nc2cncc3ccc(cc23)OCCOC(=O)N2CCc3ccc(Cl)cc3C12
MW: 423.1
Fraction sp3: 0.23
HBA: 5
HBD: 1
Rotatable Bonds: 0
TPSA: 80.76
cLogP: 3.96
Covalent Warhead: ✗
Covalent Fragment: ✗

COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

EDJ-MED-cf877e1d-2

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O=C1Nc2cncc3ccc(cc23)OCCOCC2NCc3ccc(Cl)cc3C12

RAM-THI-7078c165-2
0.518

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCN1

MAT-UNK-38d3ea22-1
0.483

View
O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCCN1

MAT-UNK-ff8c4e54-1
0.479

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CN1CCOc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-12b5acf5-1
0.408

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCN1

MAT-UNK-1889d436-1
0.379

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCCN1

MAT-UNK-6917668e-1
0.352

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O=C1[C@H]2c3cc(Cl)ccc3CCN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-9
0.333

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

EDJ-MED-487c5e9f-5
0.295

View
CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-fb82b63d-3
0.289

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CN1CCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-NA_-7dc3e0f8-1
0.285

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CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-1
0.285

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CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-2
0.285

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CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-11
0.283

View
CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-6
0.282

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CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-2
0.282

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)C1CC1

EDJ-MED-036ae2e9-1
0.282

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CN1CCCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-2f7e45db-1
0.280

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CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-12
0.280

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Cn1nccc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-8
0.278

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CN(C)C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-2
0.278

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CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-8
0.276

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CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-3
0.276

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)c1cnco1

EDJ-MED-036ae2e9-4
0.273

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)N1CCOCC1

EDJ-MED-487c5e9f-7
0.271

View
O=C1[C@H]2c3cc(Cl)ccc3CN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-8
0.270

View
N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-4
0.269

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1COC1

EDJ-MED-487c5e9f-9
0.269

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CCOC1

EDJ-MED-487c5e9f-11
0.269

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Cc1n[nH]c(CN2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)n1

EDJ-MED-2791eece-9
0.267

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N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-1
0.266

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1CC1CC1

MAT-POS-fb82b63d-4
0.266

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1

EDJ-MED-2791eece-10
0.266

View
CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-3
0.266

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CN1c1c(O)c(=O)c1=O

DAR-DIA-4987d2cd-4
0.264

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.262

View
O=C(Nc1cncc2ccccc12)C1NCCc2ccc(Cl)cc21

MAT-POS-fb82b63d-1
0.262

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.262

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CNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-5
0.262

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N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1

EDJ-MED-487c5e9f-12
0.261

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O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CCO

EDJ-MED-036ae2e9-9
0.260

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O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CC1CC1

EDJ-MED-036ae2e9-10
0.260

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Cn1nncc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-487c5e9f-4
0.259

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N#CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-7
0.258

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COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-3
0.258

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CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-7
0.258

View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-036ae2e9-12
0.257

View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1

EDJ-MED-487c5e9f-1
0.257

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O=C(CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12)NC1CC1

EDJ-MED-036ae2e9-6
0.256

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.255

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.255

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-2
0.254

View
O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-6
0.254

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NCc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-2
0.254

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1

ALP-POS-e6e0c683-4
0.254

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1

PET-UNK-1e13ef09-2
0.254

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CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-2
0.254

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O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.254

View
COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-1e13ef09-4
0.252

View
Nc1c(N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)c(=O)c1=O

DAR-DIA-4987d2cd-3
0.252

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-6
0.252

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-11
0.252

View
CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-487c5e9f-10
0.252

View
CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1

EDJ-MED-487c5e9f-3
0.252

View
O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-1
0.250

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.250

View
O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.250

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CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-7
0.250

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MIC-UNK-45817b9b-1
0.250

View
O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-86c60949-3
0.250

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.250

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.250

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.250

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CNc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-5
0.250

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CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-6
0.250

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.250

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.250

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-2
0.250

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.250

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-8
0.250

View
O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-5
0.250

View
O=C1Nc2cncc3cccc(c23)CCCO[C@]12CCOc1ccc(Cl)cc12

JOH-UNI-df8adf26-3
0.250

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O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-1
0.250

View
COCCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-11
0.250

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CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-7
0.248

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-50c39ae8-4
0.248

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-30
0.248

View
N#CC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-487c5e9f-6
0.248

View
COC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-487c5e9f-8
0.248

View
O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-3
0.248

View
O=C1C=CC(=O)N1N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-1
0.248

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-21
0.248

View
O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c40d95bc-2
0.248

View
CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.248

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1
0.248

View
CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-2e8b2191-2
0.248

View
N#CCNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-5
0.246

View
CN(C)c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-2
0.246

View
COc1cc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-4
0.246

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-827e7cb4-1
0.246

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2c1

FRA-DIA-6238d354-2
0.246

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Discussion:

Contributor: Ramesh Sistla, thinkMolecular technologies Pvt. Ltd. - Tue, 08 Jun 2021 17:11:34 +0000