Molecule Details

TER-UNK-b9d4d16f-2 View Submission
COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(C)cn4)c(C)c13)CCC(C)(C)O2
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(C)cn4)c(C)c13)CCC(C)(C)O2
MW: 422.18
Fraction sp3: 0.38
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 90.66
cLogP: 4.1
Covalent Warhead: ✗
Covalent Fragment: ✗

cumarine

Filter14_thio_oxopyrylium_salt

COc1cc2c(c3oc(=O)c(CC(=O)Nc4cc(C)ccc4C)c(C)c13)CCC(C)(C)O2

TER-UNK-b9d4d16f-3
0.697

View
Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.265

View
Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.264

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.245

View
COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.239

View
Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.238

View
COc1ncc(NC(=O)C2(CN)CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-38
0.237

View
Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.231

View
COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

MAR-TRE-9c797165-41
0.221

View
COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1

MAR-TRE-3e4e6814-8
0.220

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-18
0.219

View
O=C(NCC1CS(=O)(=O)c2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-67
0.216

View
COCC1(C(=O)Nc2cnc(OC)c(C(N)=O)c2)CCNCC1

MAR-TRE-67513f76-45
0.216

View
Cc1ccc(C2(O)CCN(C(=O)Cc3c(C)nc(C)[nH]c3=O)CC2)nc1

MAR-TRE-c8530538-5
0.215

View
CCc1cc(=O)oc2c(C)c(OCC(=O)OC)ccc12

MAT-POS-ea426761-22
0.214

View
COc1ccc(C)cc1NC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21

MAR-TRE-4b834d9a-83
0.214

View
COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.214

View
COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-30
0.213

View
COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1

MAR-TRE-3e4e6814-79
0.213

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.213

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-75
0.213

View
COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.211

View
Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1

MAR-TRE-9c797165-56
0.211

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.209

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-8
0.209

View
Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1

MAR-TRE-f6f5f473-46
0.208

View
CCc1ccc2oc(Br)c(CC(=O)Nc3cccnc3)c2c1

MAR-TRE-f6f5f473-95
0.208

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br

KEI-TRE-d5e2018a-78
0.208

View
COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.207

View
COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.207

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl

KEI-TRE-d5e2018a-54
0.207

View
COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.207

View
COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.206

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.206

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1

CHO-MSK-6e55470f-7
0.206

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)N2CC[C@]3(CO)CCC[C@@H]23)c1

CHO-MSK-6e55470f-4
0.205

View
COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.205

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.205

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.205

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.205

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.205

View
COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.205

View
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.205

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-d1c9908a-4
0.204

View
COc1cc(Br)ccc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-3
0.204

View
CC(=O)N1CCO[C@H]([C@@H]2COc3ccc(C[C@H](C)Nc4ccc(C#N)cn4)cc3O2)C1

BEN-VAN-77cef4f8-14
0.204

View
CC(=O)N1CCO[C@H]([C@H]2COc3ccc(C[C@@H](C)Nc4ccc(C#N)cn4)cc3O2)C1

BEN-VAN-77cef4f8-13
0.204

View
COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)n(CC(=O)Nc4cccnc4)n3)C2)cc1Cl

KEI-TRE-d5e2018a-41
0.204

View
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.204

View
COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.204

View
COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

MAR-TRE-b77b7921-85
0.203

View
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.203

View
COc1cc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2cc1OC

ALP-POS-c0ee8219-6
0.203

View
Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.202

View
COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.202

View
COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.202

View
COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.202

View
COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.202

View
COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1

JUL-TUD-06b2044f-59
0.202

View
COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.202

View
COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.202

View
COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.200

View
COc1cc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2cc1OC

ALP-POS-c0ee8219-8
0.200

View
Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.200

View
COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.200

View
Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.200

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.200

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-9
0.200

View
COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.200

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-27
0.200

View
COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1

MAR-TRE-7f7bb9f0-75
0.200

View
COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.198

View
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-2
0.198

View
Cc1nc2c(c(=O)[nH]1)CCN(CC(=O)Nc1ccc(Cl)cn1)CC2

MAR-TRE-c8530538-7
0.198

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.198

View
COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O

MAR-TRE-9c797165-5
0.198

View
COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.197

View
COC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-d7944b10-5
0.197

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

EDJ-MED-6af13d92-1
0.197

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.197

View
COc1ccc2c(c1)OC[C@@H]2CC(=O)Nc1nncn1C1CC1

JAG-UCB-c61058a9-31
0.197

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.197

View
COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.197

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.197

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.197

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c(OC)c1

MAR-TRE-7f7bb9f0-6
0.197

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.197

View
COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.197

View
O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.196

View
COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19
0.196

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1

CHO-MSK-6e55470f-1
0.196

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1

MAT-POS-500ca5bf-1
0.196

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-5
0.195

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.195

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-30
0.195

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.195

View
COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c(Br)c(OC)c1OC

MAT-POS-ea426761-11
0.195

View
COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.195

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Discussion:

Contributor: Teresa Augustin - Wed, 25 Nov 2020 18:32:27 +0000