Molecule Details

DUN-NEW-f8ce3686-19 View Submission
Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21
MW: 386.477
Fraction sp3: 0.26
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 84.3
cLogP: 1.6982
Covalent Warhead: ✗
Covalent Fragment: ✔️

Long aliphatic chain

Hetero_hetero

CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

DUN-NEW-f8ce3686-20
0.589

View
Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-18
0.521

View
Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-17
0.400

View
CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-5
0.376

View
CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.343

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.341

View
O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.318

View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.317

View
Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.309

View
Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.307

View
Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.299

View
Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.297

View
CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.296

View
Cn1ccc2cccc(N(Cc3ccc(Cl)s3)c3cccc(S(N)(=O)=O)c3)c21

WAR-XCH-72a8c209-8
0.295

View
Cn1ccc2cc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-e980f4ea-20
0.287

View
O=C(CN(C(=O)Cc1cccnc1)c1ccc(-c2ncccn2)cc1)N1CCNCC1

ALP-POS-c0c213c9-10
0.283

View
Cn1ccc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-ced8ea4d-20
0.282

View
O=C(CN(C(=O)Cc1cccnc1)c1ccc(-n2cnnc2)cc1)N1CCNCC1

ALP-POS-c0c213c9-19
0.281

View
Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-14
0.279

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.278

View
O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.278

View
Cn1ccc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

BRU-THA-92256091-65
0.275

View
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.268

View
CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.267

View
CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1

MIH-UNI-3396182e-9
0.266

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.266

View
CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.265

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.265

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.264

View
CS(=O)(=O)Cc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-11
0.262

View
COc1ccc(N(c2cccc3ccn(C)c23)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-7
0.262

View
O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.261

View
N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.260

View
Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.260

View
O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.259

View
O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.258

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)F)cc1

BRU-THA-92256091-22
0.258

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccnc2)c2cccnc2)cc1

ALP-UNI-fe744232-10
0.258

View
CS(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-9
0.258

View
CS(=O)(=O)Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-20
0.258

View
CS(=O)(=O)Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-11
0.258

View
Cn1cnc2cc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-e980f4ea-10
0.258

View
Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.257

View
O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.257

View
Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1=O

ALP-POS-305f6ec3-12
0.256

View
Cn1ccc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

BRU-THA-92256091-64
0.256

View
Cn1cnc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-ced8ea4d-10
0.256

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.255

View
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.255

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.255

View
CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.255

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.254

View
O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl

JAN-GHE-76def03c-2
0.254

View
CS(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-15
0.254

View
CS(=O)(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-9
0.254

View
O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.253

View
N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.253

View
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.252

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cnc[nH]1

ALP-POS-e980f4ea-7
0.252

View
CS(=O)(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-4fbd4db9-5
0.252

View
CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl

SER-UNI-985a0e14-1
0.252

View
CC(C)S(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-5
0.252

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-11
0.250

View
Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.250

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccnc2)c2cccnc2)cc1

WIL-UNI-de614146-7
0.250

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.250

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.250

View
Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.250

View
O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.250

View
Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.250

View
CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.250

View
CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.250

View
CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O

MAD-FNM-74857450-1
0.250

View
Cn1cnc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

BRU-THA-92256091-61
0.248

View
CC(C)(C)c1ccc(N(C(=O)c2nc3c(s2)CCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-5
0.248

View
CC(C)S(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-14
0.248

View
CC(C)S(=O)(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-5
0.248

View
Cn1nncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-27
0.248

View
Cn1ncc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-305f6ec3-46
0.248

View
Cn1cncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-22
0.248

View
CC(C)(C)c1ccc(N(C(=O)c2ccccc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-11
0.248

View
C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-5
0.248

View
CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.248

View
O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-69
0.248

View
CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.248

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.248

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.248

View
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.248

View
CC(C)(c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)S(C)(=O)=O

ALP-POS-95f71980-36
0.246

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.246

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-7
0.246

View
C=CC(=O)N(c1ccc2c(ccn2C)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-104
0.246

View
Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.245

View
CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.245

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.245

View
N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.245

View
Cc1ccccc1[C@H](C)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-26
0.244

View
Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(C)c1=O

ALP-POS-305f6ec3-56
0.244

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-2
0.244

View
CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-27
0.244

View

Discussion:

Contributor: Duncan Miller, Newcastle University - Fri, 20 Mar 2020 11:03:42 +0000