Molecule: JAN-GHE-86445305-3

JAN-GHE-86445305-3 View Submission

CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=C(C#N)C#N)CN1CCCC1=O

Ugi Check Availability on Manifold

Molecular Properties
SMILES:	`CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=C(C#N)C#N)CN1CCCC1=O`
MW:	474.562
Fraction sp3:	0.65
HBA:	7
HBD:	3
Rotatable Bonds:	10
TPSA:	164.42
cLogP:	1.12276
Covalent Warhead:	✔️
Covalent Fragment:	✗

trisub_bis_act_olefin

conjugated nitrile group

Acrylonitriles

Activated double bonds (4)

Filter70_AlkylCN2

carbamate, T-boc Protected

carbamate include di-substitued N

too many cyano Groups (>1)

Long aliphatic chain

michael acceptor 5

Dipeptide

geminal_dinitriles

AAR-POS-d2a4d1df-1

View

CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C1=CC(=O)N(Cc2ccccc2)C1=O

JAN-GHE-86445305-2
0.371

View

CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN1CCCC1=O)C1=CC(=O)N(Cc2ccccc2)C1=O

JAN-GHE-86445305-1
0.349

View

C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.282

View

CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

MAT-POS-b5746674-100
0.271

View

LON-WEI-4d77710c-15
0.271

View

LON-WEI-5e7d1b3e-15
0.271

View

CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

JOH-MSK-8ad0fd05-1
0.254

View

CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.252

View

CC(C)C[C@H](NC(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(=O)NCCN(C)C

UNK-CYC-68f84b31-50
0.246

View

MAR-TRE-8190bb11-90
0.245

View

CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-4
0.242

View

CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

JOH-MSK-46727e7b-1
0.242

View

BEN-VAN-5787f7d3-3
0.239

View

CC(C)C[C@H](NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NCCN(C)C

UNK-CYC-68f84b31-48
0.238

View

CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-3
0.231

View

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C

OLE-CAR-5b17bec5-9
0.231

View

BEN-DND-22e6b372-4
0.229

View

CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C

MAT-POS-bfefc3ea-3
0.225

View

MAR-TRE-6c5ef77a-63
0.223

View

MAK-UNK-7a704a63-9
0.223

View

DAV-IMP-59dd6621-29
0.223

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.222

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$Cc1cc(C(=O)N[C@@H](C#N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C\C(=O)OCc2ccncc2)C[C@@H]2CCNC2=O)C(C)C)no1$

PRA-FNM-579d1514-1
0.219

View

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.219

View

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

OLE-CAR-5b17bec5-8
0.217

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VIJ-CYC-1a381570-10
0.217

View

CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.217

View

MAT-POS-2492181e-11
0.217

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LON-WEI-5e7d1b3e-16
0.217

View

LON-WEI-4d77710c-16
0.217

View

C#CCCCC(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)COC(=O)c1c(C)cccc1C)C(C)(C)C

STE-KUL-d79e3d6a-5
0.215

View

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C(C)C

CLI-TLC-0c07150b-1
0.215

View

CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.215

View

O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OCc1cccc(Cl)c1

NIC-UNK-21c5e845-2
0.215

View

CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C

AAR-POS-90191df4-1
0.213

View

C#CCCCC(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)COC(=O)c1c(C)cccc1C)C(C)(C)C

STE-KUL-d79e3d6a-4
0.213

View

CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

OLE-CAR-5b17bec5-10
0.213

View

COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12

ALP-POS-c59291d4-7
0.212

View

MAK-UNK-10dfa458-22
0.212

View

C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl)C(C)(C)C

STE-KUL-d79e3d6a-3
0.211

View

CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.211

View

CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-28
0.211

View

CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1

UNK-CYC-68f84b31-10
0.209

View

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.208

View

CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O

SHA-THE-408e7524-12
0.208

View

MAK-UNK-c8c8f7e2-17
0.208

View

MAR-TRE-0fda4e82-68
0.207

View

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)O

YIA-UNI-f2fa0570-1
0.206

View

O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OCc1cccc(Br)c1

NIC-UNK-21c5e845-1
0.206

View

AAR-POS-ac4b8cb8-1
0.206

View

MAR-TRE-66ac689e-29
0.205

View

CCCN(CCC)CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

MAT-POS-2492181e-12
0.205

View

COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.205

View

CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O

MAT-POS-2492181e-10
0.205

View

LON-WEI-5e7d1b3e-48
0.205

View

JUA-UNI-b93289a4-6
0.204

View

CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)[nH]c1=O

HUB-UNK-9845d277-11
0.204

View

MAK-UNK-e4a48a85-2
0.204

View

MAK-UNK-0b1cbb06-2
0.203

View

CN(Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-8
0.203

View

Cc1cc(/C=C(/C#N)C(=O)OCC(=O)NC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1

UNK-CYC-68f84b31-49
0.203

View

CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1

SHA-THE-408e7524-8
0.203

View

COc1cc(F)cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)c1

YUN-WES-64c64eb2-6
0.203

View

YUN-WES-58b0dbae-8
0.203

View

MAK-UNK-7a704a63-23
0.202

View

BEN-DND-22e6b372-3
0.202

View

CC(c1cccc(Cl)c1)N(CC(C)(C)NC(=O)OC(C)(C)C)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-7
0.202

View

N#CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-32
0.202

View

C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

SIM-TAK-0ea87db9-1
0.201

View

CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)c2)[nH]c1=O

HUB-UNK-9845d277-8
0.201

View

MAK-UNK-10dfa458-20
0.200

View

AAR-POS-0daf6b7e-11
0.200

View

CC(C)(C)OC(=O)NCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-19
0.200

View

C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C1OC1C(=O)OCC)C(C)(C)C

STE-KUL-d79e3d6a-1
0.200

View

CC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-74
0.200

View

MAK-UNK-7a704a63-10
0.200

View

LON-WEI-8f408cad-1
0.200

View

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.200

View

COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.200

View

O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCCC1=O

MAR-TRE-67513f76-72
0.198

View

Cc1ccc(-n2c(=O)n(CC(=O)NCCCN3CCCC3=O)c3cccnc32)cc1

MAR-TRE-3e4e6814-26
0.198

View

CC(C)(C)OC(=O)NCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-13
0.198

View

CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.198

View

Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1

ERI-BAS-bd3ef700-1
0.198

View

CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1

AAR-UNI-c25c2f1e-61
0.198

View

BAR-COM-4e090d3a-61
0.198

View

CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.198

View

MAK-UNK-c8c8f7e2-6
0.198

View

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

MAR-TRE-f6f5f473-98
0.197

View

KIM-UNI-60f168f5-8
0.197

View

MAR-TRE-66ac689e-21
0.196

View

MAR-TRE-67513f76-4
0.196

View

CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)NC(C)C(=O)O

MAR-TRE-87acfbcc-25
0.196

View

MAK-UNK-7a704a63-20
0.196

View

MAK-UNK-7a704a63-5
0.196

View

MAK-UNK-c8c8f7e2-10
0.196

View

CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2CCC(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)[nH]c1=O

HUB-UNK-9845d277-5
0.196

View

CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1

RIT-AID-d1f3f5d2-1
0.195

View

Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-30
0.195

View

MAR-TRE-0fda4e82-36
0.195

View

Discussion:

Contributor: Jan, Ghent University - Mon, 04 May 2020 07:52:37 +0000

Molecule Details

JAN-GHE-86445305-3 View Submission

Alerts 12

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: