Molecule Details

MAK-UNK-b2c98f02-3 View Submission
O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1
MW: 401.532
Fraction sp3: 0.43
HBA: 4
HBD: 2
Rotatable Bonds: 8
TPSA: 88.16
cLogP: 3.5115
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.616

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.593

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.562

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.473

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.444

View
O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.443

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.443

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.443

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.433

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O=C(O)c1cc(CC2CCCCC2)ccc1NS(=O)(=O)NCCc1ccccc1

MAK-UNK-194150d3-11
0.400

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.384

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.381

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.375

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.369

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.360

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.352

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.345

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.345

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.344

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.343

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.341

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.341

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.333

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.333

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.333

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.333

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O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.330

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-10
0.330

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O=C(CC1CCCCC1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-13
0.330

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.327

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-20
0.326

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.326

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.326

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.323

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.322

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Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.322

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.321

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.320

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.320

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.319

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O=C(CC1CCCCC1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-3
0.319

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.318

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.318

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.317

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.316

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-20
0.316

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.316

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.314

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O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.312

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.312

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccnc12

SID-ELM-b654bfa2-15
0.312

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.312

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.312

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.312

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O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.309

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.309

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.309

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COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1

MAR-TRE-3e4e6814-74
0.308

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.308

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O=S(=O)(NCCc1ccccc1)N1CCc2nncn2-c2cc(CC3CCCCC3)ccc21

MAK-UNK-194150d3-14
0.308

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O=C(CC1CCCCC1)Nc1c(Cl)ncn2nccc12

SID-ELM-8b394441-22
0.306

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O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.305

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.305

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.305

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.304

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.303

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.303

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.302

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O=S(=O)(NCCc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-2
0.302

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.301

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-26
0.299

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-25
0.299

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.298

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.298

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.297

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-23
0.296

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-14
0.296

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.296

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-19
0.296

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.292

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.287

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.286

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.286

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O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.284

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Cc1nnc(CN2CCC(S(=O)(=O)NCCc3ccccc3)=C(F)C2)s1

MAK-UNK-8145c7a0-5
0.283

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.281

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O=c1[nH]c(C2CCCCC2)nc2c1ncn2C1OC(CNCCc2ccccc2)C(O)C1F

MAK-UNK-194150d3-9
0.281

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.277

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.275

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.273

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CC(=O)NC(Cc1ccc(O)c(S(=O)(=O)NCCc2ccccc2)c1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-1
0.272

View
CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.272

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O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1

BAR-COM-4e090d3a-15
0.271

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.271

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O=S(=O)(NCCc1ccccc1)c1cc(F)cc(CNCc2ccco2)c1

SUG-SAT-4be79373-5
0.269

View
O=C1CN(c2ccc(NC(=O)CC3C[C@@H]4CC[C@@H](C3)N4)cn2)CCN1

MAR-TRE-4b834d9a-46
0.269

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.269

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.267

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.267

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.267

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Discussion:

Contributor: Maksym Voznyy - Fri, 27 Mar 2020 01:53:25 +0000