Molecule: YIA-UNI-f2fa0570-1

YIA-UNI-f2fa0570-1 View Submission

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

Ugi Check Availability on Manifold

Molecular Properties
SMILES:	`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`
MW:	530.71
Fraction sp3:	0.69
HBA:	5
HBD:	4
Rotatable Bonds:	15
TPSA:	137.49
cLogP:	3.6158
Covalent Warhead:	✗
Covalent Fragment:	✗

Long aliphatic chain

Dipeptide

ALE-HEI-f28a35b5-9

View

CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO

ABH-HOE-1cbf6cd9-4
0.312

View

CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.306

View

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

PRA-FNM-579d1514-1
0.287

View

Cc1cccc(CN2CCN(C(=O)C(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](CC3CC3)NC(=O)C3=CC4C=CC=CC4N3)CC2)c1

DAV-SYG-f22c749d-3
0.276

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
0.274

View

CC[C@H](C)[C@H](NC(=O)CCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C

PRA-UNK-95a569ae-1
0.273

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
0.255

View

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

FAR-UNI-124f5ee8-1
0.254

View

CC(C)CC(NC1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-4
0.253

View

CC(C)CC(NC1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-5
0.250

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
0.250

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
0.250

View

CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O

YIA-UNI-71f25a82-2
0.248

View

CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.248

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
0.244

View

COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.244

View

O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-3
0.244

View

ALP-POS-3b848b35-4
0.244

View

O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-5
0.243

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
0.242

View

CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-6
0.241

View

Cc1ccncc1NC(=O)C(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-5
0.237

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
0.235

View

O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-11
0.233

View

COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

ALP-POS-3fc1724e-7
0.233

View

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

MAR-TRE-e86a56b5-47
0.232

View

NS(=O)(=O)c1ccc2c(c1)N(CCC(Cc1ccncc1)NC(=O)NC1CCCCC1)CCC2

PET-SGC-f913cec9-2
0.232

View

AAR-POS-d2a4d1df-12
0.231

View

Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC(C)C)c1

MAT-POS-53907a1c-2
0.231

View

O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-1
0.230

View

CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-7
0.230

View

TRY-UNI-714a760b-10
0.229

View

ALE-HEI-f28a35b5-6
0.229

View

EDG-MED-0da5ad92-4
0.229

View

CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)Nc1cncc2ccccc12

JAN-GHE-f375bf5b-1
0.228

View

CC[C@H]1CC=C([C@@H](O)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)C(=O)C1

NAM-UNK-f7c77a48-2
0.228

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
0.228

View

Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.228

View

CCC(CC)NC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1

ARI-TAT-5792557e-28
0.227

View

MAR-TRE-4f781e27-39
0.226

View

NIM-UNI-bb9030bf-10
0.226

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
0.226

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
0.225

View

MAR-TRE-e86a56b5-64
0.224

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
0.224

View

SID-ELM-2583a2cd-12
0.223

View

O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O

ADA-UCB-dc2b944c-3
0.223

View

O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.223

View

CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.223

View

Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-1d7f034a-1
0.222

View

CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-a5f8a8b9-2
0.222

View

CC(=O)N1CCN(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)CC1

YUN-WES-58b0dbae-1
0.222

View

MAR-UCB-ad2ff052-3
0.222

View

MAR-TRE-9d18ae8c-80
0.221

View

MAR-TRE-85681e92-91
0.221

View

O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1
0.220

View

VLA-UCB-05e51b3f-14
0.220

View

CC(=O)NCC[C@H]1COc2c1cc(Cl)cc2N(CCC1CCCCC1)C(=O)Nc1cnccc1C

MIC-UNK-ea979c74-4
0.220

View

O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

MAT-POS-53907a1c-3
0.220

View

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.219

View

JUA-UNI-b93289a4-6
0.219

View

CCC(C)C(NC(=O)c1cc(C(C)(C)C)c[nH]1)C(=O)NC(CCC(=O)N1CC1c1ccc(F)cc1)C(=O)C(C)O

SKY-OHS-790853a8-1
0.219

View

COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.219

View

MAK-UNK-f2409524-26
0.218

View

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

AAR-POS-fca48359-12
0.218

View

FAR-UNI-9a76d7b5-1
0.218

View

N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-a5f8a8b9-1
0.218

View

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

SHA-THE-408e7524-23
0.217

View

SID-ELM-2583a2cd-21
0.217

View

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O

PRA-UNK-c22cca29-1
0.217

View

O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.217

View

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

MAK-UNK-194150d3-11
0.217

View

Cc1cc(NC(=O)N(CCC2CCCCC2)c2cccc(Cl)c2)cc(OC2CC(=O)N2)c1

RAY-UNI-5365d7e5-1
0.216

View

MAR-TRE-74c6519b-57
0.216

View

COc1cccc2sc(NC(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc3ccccc3)nc12

YUN-WES-58b0dbae-5
0.216

View

O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-50c39ae8-9
0.216

View

VLA-UCB-05e51b3f-12
0.216

View

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-7
0.215

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
0.215

View

SID-ELM-2583a2cd-19
0.215

View

CNCc1ccc2cncc(NC(=O)N(CCC3CCCCC3)c3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-650655fc-5
0.215

View

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

VOL-CHA-d666e5ae-4
0.214

View

COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.214

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
0.214

View

YUN-WES-58b0dbae-8
0.214

View

COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1Cl

JAN-GHE-76def03c-1
0.214

View

CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.214

View

O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1

PET-UNK-a17c93d1-1
0.214

View

GIA-UNK-d2defdc3-2
0.214

View

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

MAR-TRE-e86a56b5-31
0.214

View

Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)C2C=CS(=O)(=O)C2)cc1

YUN-WES-58b0dbae-4
0.213

View

JOR-UNI-2fc98d0b-12
0.213

View

TRY-UNI-714a760b-16
0.213

View

CHA-KIN-ceadbd93-2
0.213

View

COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccncc3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-17
0.213

View

CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)Nc1cc(O)c(F)cc1F

YUN-WES-64c64eb2-5
0.212

View

CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O

PRA-UNK-35958606-1
0.212

View

MAK-UNK-f2409524-19
0.212

View

CHA-KIN-ceadbd93-6
0.212

View

MAR-TRE-85681e92-74
0.212

View

Discussion:

Contributor: Yiannis Sarigiannis, University of Nicosia - Wed, 25 Mar 2020 15:55:05 +0000

Molecule Details

YIA-UNI-f2fa0570-1 View Submission

Alerts 2

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: