Molecule Details

ALF-EVA-46063d6e-3 View Submission
Cc1cc(F)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1
Molecular Properties
SMILES:
Cc1cc(F)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1
MW: 527.26
Fraction sp3: 0.28
HBA: 4
HBD: 1
Rotatable Bonds: 8
TPSA: 75.44
cLogP: 6.48
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

ALP-POS-02c6a514-44

View

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

ALF-EVA-46063d6e-4
0.878

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

ALF-EVA-46063d6e-7
0.856

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

PAU-WEI-df8f33bc-2
0.809

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

ALP-POS-02c6a514-44
0.809

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

ALF-EVA-46063d6e-6
0.740

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

ROB-UNI-269bf23d-1
0.650

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

ALF-EVA-46063d6e-2
0.644

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

ALF-EVA-46063d6e-1
0.638

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

DAR-DIA-48c639f7-1
0.626

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

MIC-UNK-9ffaa625-1
0.624

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

DAR-DIA-48c639f7-2
0.620

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

ALF-EVA-719172df-3
0.617

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

DAR-DIA-48c639f7-8
0.615

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

DAR-DIA-48c639f7-3
0.611

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)s2)cc1

DAR-DIA-48c639f7-7
0.609

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

MIC-UNK-9ffaa625-2
0.607

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

DAR-DIA-48c639f7-17
0.604

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
0.604

View
Cc1ccncc1C(C(=O)NC(C)c1ccccc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-5
0.602

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

DAR-DIA-48c639f7-4
0.598

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

DAR-DIA-48c639f7-6
0.598

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

ALF-EVA-719172df-7
0.598

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

ALP-POS-d0876c20-1
0.596

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

MAT-POS-f2460aef-2
0.596

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

MAT-POS-f2460aef-1
0.596

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

LON-WEI-2e27a2e5-1
0.596

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

DAR-DIA-48c639f7-5
0.593

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

ALF-EVA-719172df-2
0.593

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

ALF-EVA-719172df-1
0.591

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

ALP-POS-02c6a514-13
0.582

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

ALF-EVA-719172df-5
0.582

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

DAR-DIA-48c639f7-9
0.581

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

DAR-DIA-48c639f7-10
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
0.570

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

DAR-DIA-48c639f7-11
0.569

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
0.569

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

MIC-UNK-96659df2-2
0.568

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

PAU-WEI-df8f33bc-1
0.566

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

ALP-POS-02c6a514-32
0.566

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

MIC-UNK-96659df2-1
0.558

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

DAR-DIA-48c639f7-16
0.554

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
0.554

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

MAT-POS-02ae579f-1
0.548

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

MIC-UNK-7c90192e-1
0.547

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

MIC-UNK-96659df2-4
0.546

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

MIC-UNK-7c90192e-2
0.543

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

ALP-POS-02c6a514-19
0.541

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
0.540

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

DAR-DIA-48c639f7-14
0.521

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

ALP-POS-a2344586-1
0.517

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

DAR-DIA-48c639f7-13
0.512

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

ALF-EVA-719172df-4
0.509

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

PET-UNK-48ab5cd7-6
0.504

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

ALP-POS-02c6a514-9
0.500

View
CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-54
0.495

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

ALP-POS-02c6a514-48
0.487

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

ALP-POS-02c6a514-34
0.483

View
Cc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-44
0.482

View
CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-53
0.481

View
Cn1nc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c2ccccc21

ALP-POS-02c6a514-31
0.479

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

ALF-EVA-719172df-6
0.477

View
CC(C)(C)c1ccc(N(C(=O)c2cnco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-49
0.474

View
CC(C)(C)c1ccc(N(C(=O)c2ncco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-12
0.474

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

ALP-POS-b0bc6a46-23
0.473

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

ALP-POS-02c6a514-38
0.473

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.472

View
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-c59291d4-6
0.471

View
CC(C)(C)c1ccc(N(C(=O)c2ccno2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-21
0.469

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

ALP-POS-b0bc6a46-22
0.465

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

ALP-POS-02c6a514-37
0.465

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

PET-UNK-48ab5cd7-5
0.462

View
CC(C)(C)c1ccc(N(C(=O)c2ccc(O)c(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-6
0.462

View
CC(C)(C)c1ccc(N(C(=O)c2ccon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-4
0.461

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-02c6a514-55
0.461

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

ALP-POS-b0bc6a46-24
0.461

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

ALP-POS-02c6a514-39
0.461

View
Cc1ccncc1C(C(=O)NCCN1CCOCC1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-780445ae-1
0.458

View
CC(C)(C)c1ccc(N(C(=O)c2ccncc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-26
0.456

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

LON-WEI-2e27a2e5-2
0.455

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-56
0.455

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

ALP-POS-b0bc6a46-11
0.454

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

ALP-POS-02c6a514-18
0.454

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

ALP-POS-b0bc6a46-12
0.453

View
CC(C)(C)c1ccc(N(C(=O)c2ccc(Cl)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-4
0.453

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

ALP-POS-02c6a514-20
0.453

View
CC(C)(C)c1ccc(N(C(=O)c2ccns2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-2
0.452

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

DAR-DIA-2b784ede-54
0.452

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

ALP-POS-02c6a514-11
0.451

View
CC(C)(C)c1ccc(N(C(=O)c2cc(O)cc(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-18
0.450

View
CC(C)(C)c1ccc(N(C(=O)c2cscn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-23
0.449

View
CC(C)(C)c1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-52
0.448

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

ALP-POS-305f6ec3-46
0.444

View
CC(C)(C)c1ccc(N(C(=O)c2ccccn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-3
0.444

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

MAT-POS-f2460aef-3
0.441

View
CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-5
0.441

View
CC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-49
0.441

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

ALP-POS-02c6a514-50
0.441

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

PET-UNK-48ab5cd7-4
0.441

View
CC(C)(C)c1ccc(N(C(=O)c2cnon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-25
0.441

View
CC(C)(C)c1ccc(N(C(=O)c2ccsn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-17
0.440

View

Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Thu, 21 Jan 2021 16:56:13 +0000