Molecule Details

WIL-UNI-de614146-1 View Submission
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1F
Molecular Properties
SMILES:
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1F
MW: 531.23
Fraction sp3: 0.24
HBA: 6
HBD: 2
Rotatable Bonds: 11
TPSA: 109.44
cLogP: 4.49
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cc1F

ALP-UNI-fe744232-2
0.792

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-17
0.784

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccc(CO)cc2)c2cccnc2)cc1

WIL-UNI-de614146-4
0.755

View
COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)ccn1

WIL-UNI-de614146-11
0.755

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccncc2)c2cccnc2)cc1

WIL-UNI-de614146-8
0.752

View
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cn1

WIL-UNI-de614146-10
0.743

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

WIL-UNI-de614146-7
0.743

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1

WIL-UNI-de614146-5
0.728

View
CNC(=O)c1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1

WIL-UNI-de614146-15
0.710

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1

WIL-UNI-de614146-3
0.702

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cnoc2)c2cccnc2)cc1

WIL-UNI-de614146-6
0.701

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccc(-n3cnnc3)cc2)c2cccnc2)cc1

WIL-UNI-de614146-13
0.697

View
COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-19
0.689

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

BRU-THA-92256091-16
0.685

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccc(O)cn2)c2cccnc2)cc1

WIL-UNI-de614146-14
0.679

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1

WIL-UNI-de614146-9
0.676

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1

WIL-UNI-de614146-12
0.673

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2nccs2)c2cccnc2)cc1

WIL-UNI-de614146-2
0.667

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccns2)c2cccnc2)cc1

WIL-UNI-de614146-16
0.667

View
CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-18
0.651

View
COCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-14
0.643

View
COCc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-23
0.631

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

BRU-THA-92256091-22
0.624

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

BRU-THA-92256091-24
0.615

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

ALP-POS-1245c3fa-1
0.615

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-12
0.605

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

MAT-POS-f2460aef-3
0.604

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2COC2)cc1

BRU-THA-92256091-80
0.600

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

BRU-THA-92256091-15
0.598

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Oc2cccnn2)cc1

BRU-THA-92256091-93
0.597

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
0.596

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

BRU-THA-92256091-20
0.596

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccccc1

BRU-THA-92256091-8
0.596

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

WIL-UNI-354943b6-10
0.593

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

WIL-UNI-354943b6-2
0.593

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

BRU-THA-92256091-21
0.591

View
CNC(=O)Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-5
0.591

View
COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1

ALP-UNI-fe744232-23
0.585

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

WIL-UNI-354943b6-3
0.583

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cnnc2)cc1

WIL-UNI-354943b6-7
0.583

View
CC(C)Oc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-12
0.579

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(CO)cc2)c2cccnc2)cc1

ALP-UNI-fe744232-6
0.579

View
COc1cc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C

BRU-THA-92256091-44
0.579

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(O[C@H]2CCOC2)cc1

BRU-THA-92256091-84
0.577

View
Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OC(F)F

BRU-THA-92256091-42
0.576

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2ccnc2)cc1

WIL-UNI-354943b6-1
0.576

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccncc2)c2cccnc2)cc1

ALP-UNI-fe744232-16
0.575

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)nc1

BRU-THA-92256091-30
0.574

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

WIL-UNI-354943b6-8
0.573

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cccn2)cc1

BRU-THA-92256091-85
0.573

View
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cn1

ALP-UNI-fe744232-21
0.573

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2(O)COC2)cc1

WIL-UNI-354943b6-12
0.573

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cn2cccn2)cc1

BRU-THA-92256091-86
0.571

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

WIL-UNI-354943b6-9
0.568

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

WIL-UNI-354943b6-11
0.567

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

ALP-UNI-fe744232-10
0.566

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1

ALP-UNI-fe744232-7
0.565

View
CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1

BRU-THA-92256091-31
0.560

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(NC2=NCCN2)cc1

WIL-UNI-354943b6-13
0.554

View
CC1(c2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)OCCO1

WIL-UNI-354943b6-4
0.554

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)(F)F)nc1

BRU-THA-92256091-32
0.552

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(S(=O)(=O)C2CCCC2)cc1

BRU-THA-92256091-83
0.549

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc([C@@H]2COCCO2)cc1

BRU-THA-92256091-91
0.548

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cnoc2)c2cccnc2)cc1

ALP-UNI-fe744232-8
0.547

View
CNC(=O)c1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cc1

ALP-UNI-fe744232-28
0.546

View
O=C(Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)NC1CC1

WIL-UNI-354943b6-6
0.545

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1

ALP-UNI-fe744232-5
0.543

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Cl)c1

ALP-POS-1245c3fa-2
0.543

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(-n3cnnc3)cc2)c2cccnc2)cc1

ALP-UNI-fe744232-26
0.542

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2ncsc2c1

BRU-THA-92256091-51
0.528

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

BRU-THA-92256091-65
0.528

View
COc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-19
0.525

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(O)cn2)c2cccnc2)cc1

ALP-UNI-fe744232-27
0.525

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC(F)F)cc1

ALP-POS-ced8ea4d-51
0.525

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cnc(C2CCC2)nc1

BRU-THA-92256091-75
0.525

View
Cn1cnc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

BRU-THA-92256091-62
0.525

View
Cn1ncc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

BRU-THA-92256091-60
0.524

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1

ALP-UNI-fe744232-24
0.521

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1

ALP-UNI-fe744232-20
0.521

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccns2)c2cccnc2)cc1

ALP-UNI-fe744232-29
0.521

View
Cn1ncc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

BRU-THA-92256091-59
0.520

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

BRU-THA-92256091-61
0.520

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(C2COC2)c1

BRU-THA-92256091-79
0.520

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)COCC2

BRU-THA-92256091-54
0.520

View
Cc1nc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1

BRU-THA-92256091-66
0.520

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

BRU-THA-92256091-64
0.516

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCOC2

BRU-THA-92256091-55
0.516

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Oc2cccnn2)c1

BRU-THA-92256091-92
0.516

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2scnc2c1

BRU-THA-92256091-52
0.512

View
CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2nccs2)c2cccnc2)cc1

ALP-UNI-fe744232-4
0.508

View
Cc1nc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1

BRU-THA-92256091-67
0.508

View
COc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-28
0.504

View
Cc1nc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2o1

BRU-THA-92256091-68
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2nc(C(F)(F)F)[nH]c2c1

BRU-THA-92256091-63
0.504

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

BRU-THA-92256091-7
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCCS2(=O)=O

BRU-THA-92256091-76
0.500

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

BRU-THA-92256091-11
0.500

View
COCc1csc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

BRU-THA-92256091-12
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC(F)F)cc1

ALP-POS-e980f4ea-51
0.500

View
COc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-19
0.500

View

Discussion:

Contributor: William McCorkindale, University of Cambridge - Thu, 11 Nov 2021 00:43:59 +0000