Molecule Details

ALP-UNI-fe744232-23 View Submission
COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1
Molecular Properties
SMILES:
COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1
MW: 515.22
Fraction sp3: 0.25
HBA: 8
HBD: 1
Rotatable Bonds: 11
TPSA: 119.68
cLogP: 4.01
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

WIL-UNI-de614146-11
0.779

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

ALP-UNI-fe744232-21
0.777

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

ALP-UNI-fe744232-16
0.770

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

ALP-POS-ced8ea4d-12
0.767

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

ALP-UNI-fe744232-10
0.760

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

ALP-UNI-fe744232-6
0.755

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

ALP-UNI-fe744232-2
0.750

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

ALP-UNI-fe744232-7
0.738

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

ALP-UNI-fe744232-24
0.735

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

ALP-UNI-fe744232-8
0.731

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

ALP-UNI-fe744232-28
0.710

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

ALP-UNI-fe744232-26
0.704

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

ALP-UNI-fe744232-5
0.695

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

ALP-UNI-fe744232-27
0.689

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

ALP-UNI-fe744232-20
0.682

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

ALP-UNI-fe744232-29
0.682

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

ALP-UNI-fe744232-4
0.682

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

ALP-POS-ced8ea4d-19
0.673

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

ALP-POS-ced8ea4d-51
0.670

View
CCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-67
0.636

View
COCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-30
0.628

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

ALP-POS-ced8ea4d-27
0.615

View
COCc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-52
0.602

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

WIL-UNI-de614146-10
0.596

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

ALP-POS-02c6a514-50
0.595

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

ALP-POS-ced8ea4d-9
0.589

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

ALP-POS-ced8ea4d-5
0.588

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

BRU-THA-92256091-17
0.588

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

WIL-UNI-de614146-8
0.586

View
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1F

WIL-UNI-de614146-1
0.585

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

ALP-UNI-fe744232-18
0.584

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccccc1

ALP-POS-ced8ea4d-28
0.582

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

ALP-UNI-fe744232-3
0.579

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C2COC2)cc1

ALP-POS-ced8ea4d-62
0.578

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

WIL-UNI-de614146-7
0.577

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

WIL-UNI-de614146-12
0.575

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

WIL-UNI-de614146-4
0.575

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2cnnc2)cc1

ALP-UNI-fe744232-14
0.574

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

WIL-UNI-de614146-6
0.574

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

ALP-POS-ced8ea4d-11
0.574

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC(F)F)nc1

ALP-POS-ced8ea4d-39
0.574

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C2(O)COC2)cc1

ALP-UNI-fe744232-22
0.573

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC2CCOC2)cc1

ALP-POS-ced8ea4d-32
0.569

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

ALP-UNI-fe744232-9
0.569

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

ALP-POS-95f71980-36
0.569

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2ccnc2)cc1

ALP-UNI-fe744232-1
0.568

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

WIL-UNI-de614146-5
0.566

View
CNC(=O)Nc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-12
0.564

View
CCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1

ALP-POS-ced8ea4d-49
0.560

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

ALP-UNI-fe744232-15
0.559

View
Cc1cnnn1-c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-3
0.555

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

ALP-UNI-fe744232-17
0.555

View
Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OC(F)F

ALP-POS-ced8ea4d-44
0.555

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(Cn2cccn2)cc1

ALP-POS-ced8ea4d-16
0.555

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

ALP-UNI-fe744232-19
0.554

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

WIL-UNI-de614146-13
0.546

View
CC1(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)OCCO1

ALP-UNI-fe744232-11
0.545

View
O=C1CC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC(=O)N1

ALP-POS-95f71980-27
0.545

View
O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1

ALP-POS-95f71980-34
0.545

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

WIL-UNI-de614146-15
0.542

View
COCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-31
0.541

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(S(=O)(=O)C2CCCC2)cc1

ALP-POS-ced8ea4d-17
0.541

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(F)(F)F)nc1

ALP-POS-ced8ea4d-37
0.538

View
CCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-35
0.538

View
Cc1nnn(-c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)n1

ALP-POS-95f71980-33
0.537

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1

ALP-POS-95f71980-10
0.537

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(NC2=NCCN2)cc1

ALP-UNI-fe744232-25
0.537

View
COCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-3
0.536

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

ALP-POS-ced8ea4d-10
0.533

View
O=C(Nc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)NC1CC1

ALP-UNI-fe744232-13
0.532

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2cc[nH]c2=O)cc1

ALP-POS-95f71980-35
0.532

View
COc1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C

ALP-POS-ced8ea4d-50
0.532

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCS2(=O)=O)cc1

ALP-POS-95f71980-28
0.532

View
CSCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-16
0.532

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

WIL-UNI-de614146-3
0.530

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

WIL-UNI-de614146-16
0.530

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

ALP-POS-e980f4ea-12
0.530

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)COCC2

ALP-POS-ced8ea4d-53
0.528

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

ALP-POS-ced8ea4d-20
0.528

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

WIL-UNI-de614146-14
0.526

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

WIL-UNI-de614146-9
0.525

View
CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-22
0.523

View
COC(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-33
0.523

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2c[nH]cn2)c2cccnc2)cc1

ALP-POS-42f3de95-2
0.522

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCOC2

ALP-POS-ced8ea4d-47
0.520

View
CN1CCCN(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)C1=O

ALP-POS-95f71980-15
0.520

View
CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-14
0.519

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2nnn[nH]2)c2cccnc2)cc1

ALP-POS-42f3de95-1
0.517

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

WIL-UNI-de614146-2
0.517

View
CC(C)(C)c1cnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)o1

ALP-POS-95f71980-14
0.517

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnc(C2CCC2)nc1

ALP-POS-ced8ea4d-63
0.517

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cccc(Oc2cccnn2)c1

ALP-POS-ced8ea4d-15
0.516

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-c2nnc3n2CCC3)cc1

ALP-POS-95f71980-38
0.516

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cc[nH]n1

ALP-POS-95f71980-9
0.513

View
CC(C)(O)c1cccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

ALP-POS-95f71980-37
0.512

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cccc(C2COC2)c1

ALP-POS-ced8ea4d-59
0.512

View
Cn1ncc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-ced8ea4d-8
0.512

View
CSCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-46
0.509

View
COC(CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1)OC

ALP-POS-88a7a97e-29
0.509

View
CC(C)(C)OC(=O)NCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-19
0.509

View

Discussion:

Contributor: Alpha Lee, University of Cambridge - Fri, 12 Nov 2021 14:32:59 +0000