Molecule Details

DAR-DIA-48c639f7-7 View Submission
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)s2)cc1
Molecular Properties
SMILES:
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)s2)cc1
MW: 574.12
Fraction sp3: 0.13
HBA: 6
HBD: 1
Rotatable Bonds: 9
TPSA: 88.33
cLogP: 6.65
Covalent Warhead: ✗
Covalent Fragment: ✗

α-Halogen substituted N-heterocycles

Long aliphatic chain

CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-1

View

Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccc(Cl)s2)cc1

DAR-DIA-48c639f7-4
0.840

View
Cc1ccc(-c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cnccc3C)cc2)s1

DAR-DIA-48c639f7-8
0.828

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccc(Cl)cc2)cc1

DAR-DIA-48c639f7-2
0.818

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ncc(Cl)o2)cc1

DAR-DIA-48c639f7-6
0.786

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)o2)cc1

DAR-DIA-48c639f7-5
0.779

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1

DAR-DIA-48c639f7-1
0.772

View
Cc1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

PAU-WEI-df8f33bc-2
0.750

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-44
0.750

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C2=CC=C(Cl)C2)cc1

DAR-DIA-48c639f7-3
0.748

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1

DAR-DIA-48c639f7-17
0.733

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)nc1

ALF-EVA-46063d6e-1
0.718

View
Cc1ccncc1C(C(=O)NCCc1ccc(Cl)c(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-6
0.627

View
Cc1ccncc1C(C(=O)NCCc1cc(F)cc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-4
0.626

View
Cc1cc(F)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1

ALF-EVA-46063d6e-3
0.609

View
Cc1cnncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-2
0.598

View
Cc1ncncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-7
0.586

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-d0876c20-1
0.584

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CC2)cc1

MIC-UNK-9ffaa625-1
0.583

View
Cc1cc(C)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1

ALF-EVA-46063d6e-7
0.578

View
Cc1coc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C)n1

ALF-EVA-719172df-3
0.575

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1CN(C)C

MIC-UNK-96659df2-3
0.573

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CCC2)cc1

MIC-UNK-9ffaa625-2
0.568

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccncn1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-2
0.566

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1nccn1C)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-1
0.565

View
CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALF-EVA-719172df-6
0.565

View
C=CC(=O)c1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

CHE-UNK-ae827f53-1
0.564

View
CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MIC-UNK-96659df2-2
0.557

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-5
0.557

View
CNC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MIC-UNK-96659df2-4
0.549

View
CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-38
0.545

View
CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-23
0.545

View
COc1cncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1C

ALP-POS-02c6a514-13
0.543

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-1
0.541

View
C#CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-48c639f7-9
0.541

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

LON-WEI-2e27a2e5-1
0.541

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-2
0.541

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1CC1CCCCC1

MIC-UNK-96659df2-1
0.536

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)C#N)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-10
0.536

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.536

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.536

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3scnc23)cc1

MIC-UNK-7c90192e-2
0.533

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-39
0.531

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-24
0.531

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/C(F)(F)F)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-15
0.530

View
C=C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-48c639f7-11
0.530

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1

PAU-WEI-df8f33bc-1
0.529

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1

ALP-POS-02c6a514-32
0.529

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3cccnc23)cc1

MIC-UNK-7c90192e-1
0.525

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-02c6a514-20
0.522

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-b0bc6a46-12
0.522

View
CC1(c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC1

PET-UNK-48ab5cd7-5
0.517

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/C#N)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-16
0.517

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1

MAT-POS-02ae579f-1
0.509

View
CC(C)(C#N)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-6
0.508

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2ccc(Cl)cc2c1

MIC-UNK-8686cf1d-2
0.508

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2coc3ccccc23)cc1

ALP-POS-02c6a514-19
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-02c6a514-5
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-b0bc6a46-5
0.504

View
COC(=O)/C=C/C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-48c639f7-18
0.504

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN(C)C)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-12
0.504

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OCCO

ALP-POS-b0bc6a46-18
0.500

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OCCO

ALP-POS-02c6a514-29
0.500

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-b0bc6a46-11
0.496

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-02c6a514-18
0.496

View
C#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

PAU-WEI-ca14c437-1
0.492

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2c(Cl)cccc2c1

MIC-UNK-8686cf1d-6
0.488

View
O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1

RYA-UNI-c3f66fb2-1
0.487

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-b0bc6a46-16
0.485

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-02c6a514-27
0.485

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1

ALP-POS-02c6a514-7
0.483

View
CC#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

PAU-WEI-d9f77348-1
0.483

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1

ALP-POS-b0bc6a46-6
0.483

View
C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MAT-POS-c0143b99-1
0.483

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-2b784ede-54
0.480

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2snc3ccccc23)cc1

ALP-POS-02c6a514-9
0.479

View
Cc1ccncc1C(C(=O)Nc1ccc(F)cc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ROB-UNI-269bf23d-1
0.478

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCC1)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-14
0.476

View
CC(C)c1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccno1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-4
0.475

View
CCN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-1
0.473

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cc(=O)[nH]c3ccccc23)cc1

ALP-POS-a2344586-1
0.472

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCCC1)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-13
0.469

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-b0bc6a46-13
0.465

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-02c6a514-21
0.465

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnc3ccccn23)cc1

ALP-POS-02c6a514-34
0.464

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cc[nH]n1)c1csc(C(C)(C)C)n1

ALP-POS-780445ae-3
0.464

View
CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-2
0.464

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

ALP-POS-ced8ea4d-27
0.462

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-b0bc6a46-3
0.460

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-02c6a514-3
0.460

View
O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccnc1

RYA-UNI-f4a878f6-1
0.460

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-25
0.459

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-41
0.459

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nc1

PET-UNK-48ab5cd7-4
0.458

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(CCc1cccc(Cl)c1)C(=O)c1ccco1

MIC-UNK-8686cf1d-9
0.458

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2n[nH]c3ccccc23)cc1

ALP-POS-02c6a514-48
0.455

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.448

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.448

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2c(Cl)cccc2C1

MIC-UNK-8686cf1d-5
0.446

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-b0bc6a46-21
0.444

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-02c6a514-36
0.444

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 21 Dec 2020 17:03:49 +0000