Molecule Details

ALP-POS-88a7a97e-42 View Submission
Cc1ccc(S(=O)(=O)CNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cc1
Molecular Properties
SMILES:
Cc1ccc(S(=O)(=O)CNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cc1
MW: 546.19
Fraction sp3: 0.24
HBA: 7
HBD: 1
Rotatable Bonds: 8
TPSA: 122.47
cLogP: 4.61
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 62.8701692340309
Order Status
Shipped: synthesis in progress

Long aliphatic chain

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

ALP-POS-88a7a97e-14
0.716

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

ALP-POS-88a7a97e-1
0.705

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

ALP-POS-88a7a97e-35
0.700

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

ALP-POS-88a7a97e-10
0.677

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

ALP-POS-88a7a97e-22
0.677

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

ALP-POS-88a7a97e-33
0.677

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

ALP-POS-88a7a97e-32
0.674

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

ALP-POS-88a7a97e-3
0.674

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

ALP-POS-88a7a97e-18
0.670

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

ALP-POS-88a7a97e-16
0.670

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

ALP-POS-88a7a97e-31
0.663

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

ALP-POS-88a7a97e-7
0.663

View
CCC(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-2
0.660

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2cccnc2)c2cccnc2)cc1

ALP-POS-88a7a97e-4
0.656

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

ALP-POS-88a7a97e-38
0.656

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

ALP-POS-88a7a97e-46
0.656

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

ALP-POS-88a7a97e-29
0.656

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

ALP-POS-88a7a97e-17
0.653

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1

ALP-POS-88a7a97e-8
0.643

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CC2)c2cccnc2)cc1

ALP-POS-88a7a97e-12
0.642

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-11
0.640

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

ALP-POS-88a7a97e-48
0.640

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

ALP-POS-88a7a97e-19
0.636

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-45
0.635

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

ALP-POS-42f3de95-2
0.634

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

ALP-POS-88a7a97e-5
0.633

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

ALP-POS-88a7a97e-13
0.630

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2COC2)c2cccnc2)cc1

ALP-POS-88a7a97e-34
0.629

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-28
0.622

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC2CCOC2)c2cccnc2)cc1

ALP-POS-88a7a97e-26
0.618

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

ALP-POS-42f3de95-1
0.612

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC2CCCO2)c2cccnc2)cc1

ALP-POS-88a7a97e-27
0.612

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCOC2)c2cccnc2)cc1

ALP-POS-88a7a97e-30
0.608

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

ALP-POS-02c6a514-50
0.606

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-47
0.606

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CC(F)(F)C2)c2cccnc2)cc1

ALP-POS-88a7a97e-39
0.604

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCOCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-9
0.598

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC(=O)OCc2ccccc2)c2cccnc2)cc1

ALP-POS-88a7a97e-44
0.594

View
CCOC(=O)c1ncoc1CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-49
0.593

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

ALP-POS-88a7a97e-41
0.587

View
COC(=O)C1CC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1

ALP-POS-88a7a97e-15
0.587

View
COC(=O)/C(=C\N(C)C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-21
0.581

View
COC(=O)C1(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CCCC1

ALP-POS-88a7a97e-36
0.581

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccnc2)cc1

ALP-POS-88a7a97e-20
0.580

View
CC(C)(C)OC(=O)N1CC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1

ALP-POS-88a7a97e-43
0.570

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

ALP-POS-ced8ea4d-27
0.566

View
COC(=O)[C@@H]1CC[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1

ALP-POS-88a7a97e-6
0.560

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

ALP-UNI-fe744232-18
0.550

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

ALP-POS-95f71980-36
0.536

View
CC(C)(C)OC(=O)N1CCC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1

ALP-POS-88a7a97e-25
0.535

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

ALP-UNI-fe744232-24
0.532

View
COC(=O)[C@@H]1C[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-23
0.530

View
COC(=O)[C@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-24
0.530

View
COC(=O)[C@H]1C[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-37
0.530

View
COC(=O)[C@@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-40
0.530

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

ALP-POS-ced8ea4d-9
0.527

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

ALP-POS-ced8ea4d-67
0.518

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

ALP-UNI-fe744232-5
0.514

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

ALP-POS-ced8ea4d-5
0.513

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

ALP-UNI-fe744232-10
0.509

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

ALP-UNI-fe744232-27
0.509

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

ALP-UNI-fe744232-16
0.505

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

ALP-UNI-fe744232-8
0.504

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

ALP-UNI-fe744232-28
0.504

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

ALP-POS-ced8ea4d-17
0.496

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

ALP-POS-ced8ea4d-16
0.496

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

ALP-UNI-fe744232-7
0.496

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

ALP-UNI-fe744232-6
0.496

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

ALP-POS-ced8ea4d-19
0.496

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

ALP-UNI-fe744232-21
0.491

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

ALP-UNI-fe744232-29
0.491

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

ALP-UNI-fe744232-4
0.491

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

ALP-UNI-fe744232-20
0.491

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

ALP-UNI-fe744232-30
0.487

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

ALP-POS-ced8ea4d-52
0.487

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

ALP-POS-ced8ea4d-11
0.487

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

ALP-POS-ced8ea4d-12
0.483

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

ALP-UNI-fe744232-9
0.483

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

ALP-POS-ced8ea4d-51
0.483

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

ALP-UNI-fe744232-23
0.479

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

ALP-POS-95f71980-37
0.479

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)N2CCC(c3cccc(F)c3)CC2)c2cccnc2)cc1

ALP-POS-42f3de95-3
0.479

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

ALP-UNI-fe744232-12
0.479

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

ALP-POS-ced8ea4d-37
0.478

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

ALP-UNI-fe744232-3
0.478

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cncnc2)cc1

ALP-POS-d0876c20-17
0.477

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

ALP-POS-ced8ea4d-28
0.477

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

LON-WEI-adc59df6-30
0.475

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

ALP-UNI-fe744232-15
0.475

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

ALP-UNI-fe744232-26
0.475

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

ALP-POS-d0876c20-1
0.474

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

ALP-UNI-fe744232-14
0.474

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2ccnnc2)cc1

ALP-POS-d0876c20-5
0.473

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

ALP-UNI-fe744232-17
0.471

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

ALP-POS-95f71980-3
0.471

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

ALP-POS-780445ae-1
0.470

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

ALP-POS-ced8ea4d-62
0.466

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

ALP-UNI-fe744232-22
0.462

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

ALP-POS-95f71980-38
0.460

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

ALP-UNI-fe744232-19
0.459

View

Discussion:

Contributor: Alpha Lee, PostEra - Sun, 24 Jan 2021 15:27:07 +0000