Molecule Details

MAR-TRE-fffca54f-61 View Submission
N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1
Molecular Properties
SMILES:
N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1
MW: 213.06
Fraction sp3: 0.22
HBA: 5
HBD: 5
Rotatable Bonds: 3
TPSA: 124.01
cLogP: -0.46
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4852658645

catechol

amino acid

catechol_A(92)

N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1

MAR-TRE-fffca54f-61
1.000

View
NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.500

View
O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1

MAR-TRE-85681e92-34
0.464

View
Cn1ccn(C(C(=O)O)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-63
0.426

View
NC(C(=O)O)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-78
0.400

View
CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-6
0.368

View
CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-83
0.344

View
O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.340

View
CC(C(O)c1ccc(O)c(O)c1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-14
0.339

View
CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1

MAR-TRE-85681e92-56
0.299

View
CC(N)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-93
0.299

View
O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.297

View
Oc1ccc(C(O)Cn2ccn(CC(O)c3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-7
0.283

View
Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.273

View
N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.268

View
N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-88
0.268

View
CNCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-88
0.268

View
O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-3eeb4ea3-1
0.267

View
O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-5047113b-1
0.267

View
N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O

MAR-TRE-e86a56b5-51
0.264

View
CCCC(C(=O)Nc1cnc(CCl)[nH]1)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-29
0.260

View
CC(C)NCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-65
0.260

View
C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-79
0.260

View
CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.259

View
Cn1ccn(CC(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-20
0.254

View
O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.254

View
CCCC(C(=O)n1ccn(C)c1=[Au+]Cl)c1ccc(O)c(O)c1

MAR-TRE-4f39ef4a-18
0.250

View
COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.250

View
Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.246

View
NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.245

View
O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.242

View
Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.241

View
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.238

View
COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.232

View
Cn1ccn(C(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-21
0.232

View
CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-97
0.232

View
NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.232

View
O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.230

View
Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.230

View
O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccsc1

MAR-TRE-36bf7dba-37
0.229

View
O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1

MAR-TRE-85681e92-40
0.229

View
O=C(O)C(Cc1ccc(O)c(I)c1)Nc1cncnc1

MAR-TRE-85681e92-78
0.229

View
NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.228

View
N[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-26
0.221

View
Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.219

View
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.218

View
O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.217

View
NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.217

View
O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.214

View
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)c1cc(O)ccc1O

LAU-OPA-3eee07c1-1
0.213

View
O=C(NC(CO)C(=O)O)c1cncc(O)c1

MAR-TRE-fd17a9b8-75
0.213

View
Oc1ccc(CNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-93
0.212

View
NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.212

View
C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.211

View
CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.210

View
O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-39
0.210

View
C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.210

View
Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.209

View
O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.209

View
Cc1cc([C@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

MAK-UNK-0d6072ac-21
0.208

View
Cc1cc([C@@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12

ALP-POS-4f3627cc-1
0.208

View
CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C

MAR-TRE-a3327163-1
0.208

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.207

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.207

View
COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1

MAR-TRE-e86a56b5-32
0.206

View
O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.206

View
NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.203

View
O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1

MAR-TRE-8a25d817-98
0.203

View
COC(=O)C(NC(=O)c1cncnc1)c1ccc(O)c(Br)c1

MAR-TRE-66ac689e-71
0.203

View
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.200

View
NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.200

View
O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.200

View
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.200

View
CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-49
0.200

View
Cc1cc(C(NC(=O)c2cncnc2)C(=O)O)ccc1Cl

MAR-TRE-92684b97-80
0.200

View
O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.197

View
Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.197

View
CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.197

View
O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.197

View
NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.195

View
CC(NC(=O)c1cncnc1)C(O)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-62
0.195

View
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.194

View
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.194

View
Nc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-26
0.194

View
O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.193

View
CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-13
0.192

View
COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.192

View
CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.191

View
NC(=O)C(O)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-6
0.191

View
NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-100
0.190

View
CC(C)(C)NC(=O)C(N)c1cccc(F)c1

MAR-LAB-ca4662a6-4
0.190

View
NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.190

View
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1

MAR-TRE-fffca54f-86
0.190

View
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

KEI-TRE-fa9ada3e-2
0.190

View
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1

MAR-TRE-fffca54f-80
0.190

View
O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1

MAR-TRE-85681e92-45
0.190

View
O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-81
0.189

View
Cn1ccn(C(Cc2ccc(O)c(N)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-24
0.189

View
O=C(NC(C(=O)O)c1cccc(O)c1)c1cncnc1

MAR-TRE-8190bb11-71
0.188

View
C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.188

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000