Molecule Details

JAR-IMP-b007c7c2-1 View Submission
CCc1ccc(-c2nc(-c3nnc4n(OC)c5c[nH]nc5n34)n3nc(C)cc(C)c23)c(=O)n1C(C)[C@H](C)C1C=CCN1
Molecular Properties
SMILES:
CCc1ccc(-c2nc(-c3nnc4n(OC)c5c[nH]nc5n34)n3nc(C)cc(C)c23)c(=O)n1C(C)[C@H](C)C1C=CCN1
MW: 567.658
Fraction sp3: 0.38
HBA: 12
HBD: 2
Rotatable Bonds: 7
TPSA: 137.25
cLogP: 2.90824
Covalent Warhead: ✗
Covalent Fragment: ✗

isolated alkene

Filter82_pyridinium

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.176

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nn(C(=O)OC(C)(C)C)c3ccccc23)c1

CHO-MSK-6e55470f-24
0.174

View
COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.173

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1

MAR-TRE-d0525fbf-15
0.172

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

MAR-TRE-74c6519b-88
0.172

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CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21

LON-WEI-1908424e-15
0.169

View
CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.169

View
CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-3
0.168

View
Cc1ccncc1-n1c(=O)ccc2cc(C3CC3)c(S(N)(=O)=O)cc21

STE-UNK-4e3fa4d2-1
0.167

View
COc1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCN(C)C)c2nn(C)c3ccccc23)cc1OCCO

WIL-UNI-0732ac76-1
0.166

View
C=CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-4
0.165

View
C=CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-6
0.165

View
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1

AUS-ARG-7cfdce8f-8
0.164

View
COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c1

MAR-TRE-74c6519b-87
0.164

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1

MAT-POS-173a45da-2
0.164

View
Cc1ccncc1Cc1n[nH]cc1-c1c(C)c(C2CC2)cc2scnc12

STE-UNK-07e72928-1
0.164

View
CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl

SEL-UNI-cd366922-4
0.163

View
O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-2
0.163

View
CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.163

View
COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.162

View
Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-25
0.162

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-7f7bb9f0-93
0.161

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1

MAR-TRE-d0525fbf-31
0.160

View
CC1c2nncn2CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-19
0.160

View
O=C(Nc1ccc(F)cc1)Nc1nnc(CN2C=CC3C=CC=CC32)s1

MEV-UNK-0bf23af6-1
0.160

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.160

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-8
0.160

View
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-79
0.160

View
COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.160

View
CCc1cc(Cl)nc(Cl)c1C1=CN(CN2CCCC2=O)[C@H](c2ncc[nH]2)C=C1

BEN-VAN-5787f7d3-2
0.160

View
COCc1nc(C)c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-305f6ec3-36
0.159

View
CCN1C(=O)N[C@](C)(n2[nH]cc2CN2C(=O)[C@](NC(C)=O)(C3C=CC=CC3)C3=C2C(C)=C(C)C3)C1=O

JAR-IMP-b007c7c2-6
0.159

View
CCc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-f6f5f473-44
0.159

View
COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)c1

MAR-TRE-b77b7921-60
0.159

View
C[C@@H](CNC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1

AAR-UNI-c25c2f1e-84
0.158

View
COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21

SAD-SAT-cefd50cc-8
0.158

View
CCCN(C(C)=O)N(CC)C(=O)[C@H]1O[C@@H](N2C=CNc3c2nc[nH]c3=O)[C@H](C)[C@@H]1C(C)C

JAR-IMP-b007c7c2-15
0.158

View
CNCc1cc(-c2ccccc2F)n(Cc2c[nH]c3c(C#N)cnn3c2=O)c1

MAK-UNK-0955449e-27
0.158

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1

MAR-TRE-74c6519b-62
0.158

View
COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.158

View
CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-3
0.157

View
CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-b3212acf-1
0.157

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-5
0.157

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(C)c3)c3cccnc3n2n1

MAR-TRE-67513f76-52
0.157

View
CCn1cc(C2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)c2ccccc21

MAT-POS-b5746674-91
0.157

View
CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-b77b7921-90
0.157

View
CCC1=C([C@H]2O[C@@H](n3c(=S)[nH]c4c3=NNCC=4OC)[C@H](C)[C@@H]2C)C(=O)N2CC(OC)=CC(C)=C12

JAR-IMP-b007c7c2-4
0.157

View
C[C@]1(c2cccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-1
0.157

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnn1

MAK-UNK-9e4a73aa-13
0.156

View
CCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)nc2O)[C@@H]1c1ccncc1

MAR-TRE-d0525fbf-72
0.156

View
Cn1cnnc1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-60df06f3-1
0.156

View
Cc1cn2nnc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)c2c(=O)[nH]1

ALP-POS-305f6ec3-32
0.156

View
Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O

MAR-TRE-d0525fbf-10
0.155

View
CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.155

View
COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.155

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-1
0.154

View
COc1ccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-dd2a8363-5
0.154

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1

MAR-TRE-04c86cea-67
0.154

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1Cl

MAR-TRE-d0525fbf-56
0.154

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-3
0.154

View
Cc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-f6f5f473-59
0.154

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1

VLA-UNK-f702bf1c-2
0.154

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2F)C1

ALP-POS-e980f4ea-26
0.154

View
CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.154

View
COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.154

View
Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-6
0.154

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-2
0.153

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-4
0.153

View
COc1ccc2c(OC3CC4C(=O)Nc5cc(C(F)(F)F)ccc5C(=O)C4C3)cc(-n3cccn3)nc2c1

ARI-TAT-26e9d03d-2
0.153

View
CC(C)[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-4
0.153

View
Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1

MAR-TRE-74c6519b-21
0.153

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2F)C1

BRU-THA-92256091-90
0.153

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1

MAR-TRE-f6f5f473-48
0.153

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-4
0.153

View
COc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-9
0.153

View
Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1

JAR-KUA-8c13982c-6
0.153

View
COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N

MAR-TRE-6c5ef77a-5
0.153

View
Cc1cc(C)n(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-24
0.152

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

CHO-MSK-6e55470f-9
0.152

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

CHO-MSK-6e55470f-8
0.152

View
Cc1ccncc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-31
0.152

View
COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.152

View
Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C

STE-UNK-e42f3418-1
0.152

View
CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.152

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-2da19ca7-5
0.152

View
O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-6
0.152

View
COCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-60
0.152

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-5
0.152

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

CHO-MSK-6e55470f-7
0.152

View
Cc1ccccc1C(C)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-58
0.152

View
CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-15
0.152

View
CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-9
0.152

View
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(F)c3)c3cccnc3n2n1

MAR-TRE-67513f76-76
0.152

View
COCC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-4
0.152

View
O=C1CC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-4
0.152

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)cc1

MAR-TRE-d0525fbf-20
0.152

View
CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.152

View
CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-89
0.151

View
COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.151

View
Cc1nnc2c(=O)n(CC(=O)NCC3CC3)c3cccnc3n12

MAR-TRE-4b834d9a-84
0.151

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Discussion:

Contributor: Jarvist Moore Frost, Imperial College London - Wed, 06 May 2020 19:26:38 +0000