Molecule Details

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
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
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
MW: 605.28
Fraction sp3: 0.44
HBA: 9
HBD: 1
Rotatable Bonds: 7
TPSA: 144.17
cLogP: 4.42
Covalent Warhead:
Covalent Fragment:
Activity Data
IC50 (µM) - Fluorescence: 6.82414126439963
Order Status
Shipped: synthesis in progress

carbamate, T-boc Protected

carbamate include di-substitued N

Ester

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
1.000

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
1.000

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
1.000

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

ALP-POS-88a7a97e-15
0.712

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
0.708

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
0.694

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

ALP-POS-88a7a97e-12
0.673

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

ALP-POS-88a7a97e-45
0.667

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
0.664

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

ALP-POS-88a7a97e-34
0.660

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

ALP-POS-88a7a97e-28
0.654

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

ALP-POS-88a7a97e-39
0.651

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

ALP-POS-88a7a97e-9
0.630

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

ALP-POS-88a7a97e-30
0.624

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

ALP-POS-88a7a97e-38
0.607

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

ALP-POS-88a7a97e-31
0.598

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

ALP-POS-88a7a97e-1
0.598

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

ALP-POS-88a7a97e-33
0.594

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

ALP-POS-88a7a97e-14
0.592

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

ALP-POS-88a7a97e-19
0.591

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

ALP-POS-88a7a97e-18
0.587

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

ALP-POS-88a7a97e-13
0.586

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

ALP-POS-88a7a97e-7
0.581

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

ALP-POS-88a7a97e-35
0.581

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

ALP-POS-88a7a97e-3
0.578

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

ALP-POS-88a7a97e-29
0.578

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

ALP-POS-88a7a97e-5
0.573

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

ALP-POS-88a7a97e-36
0.570

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

ALP-POS-88a7a97e-2
0.565

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

ALP-POS-88a7a97e-22
0.565

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

ALP-POS-88a7a97e-10
0.565

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

ALP-POS-88a7a97e-4
0.564

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

ALP-POS-88a7a97e-32
0.564

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

ALP-POS-88a7a97e-26
0.561

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

ALP-POS-88a7a97e-16
0.560

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

ALP-POS-88a7a97e-48
0.553

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

ALP-POS-88a7a97e-46
0.550

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

ALP-POS-88a7a97e-17
0.549

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

ALP-POS-88a7a97e-41
0.548

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
0.543

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

ALP-POS-88a7a97e-27
0.543

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

ALP-POS-88a7a97e-8
0.540

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

ALP-POS-88a7a97e-11
0.539

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

ALP-POS-42f3de95-1
0.530

View
Cc1ccc(S(=O)(=O)CNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cc1

ALP-POS-88a7a97e-42
0.530

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

ALP-POS-88a7a97e-44
0.529

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

ALP-POS-88a7a97e-47
0.525

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

ALP-POS-02c6a514-50
0.525

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

ALP-POS-42f3de95-2
0.521

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

ALP-POS-88a7a97e-49
0.504

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1

BRU-THA-40a53a3c-1
0.487

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
0.484

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC(C(=O)OC)C1)c1cccnc1

LON-WEI-adc59df6-1
0.466

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

ALP-POS-42f3de95-3
0.465

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1

LON-WEI-adc59df6-6
0.458

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

ALP-POS-95f71980-36
0.457

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

ALP-POS-ced8ea4d-52
0.449

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

ALP-POS-ced8ea4d-19
0.444

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

ALP-POS-ced8ea4d-27
0.444

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

ALP-POS-95f71980-34
0.440

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

ALP-POS-ced8ea4d-11
0.438

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

ALP-POS-ced8ea4d-16
0.435

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

ALP-POS-ced8ea4d-62
0.431

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1

LON-WEI-adc59df6-14
0.430

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

ALP-POS-ced8ea4d-67
0.430

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

ALP-POS-ced8ea4d-39
0.426

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

ALP-POS-ced8ea4d-17
0.425

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

ALP-POS-ced8ea4d-9
0.425

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1

LON-WEI-adc59df6-44
0.425

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

ALP-POS-d0876c20-5
0.424

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

ALP-POS-ced8ea4d-12
0.423

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

ALP-POS-ced8ea4d-51
0.423

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCC1)c1cccnc1

LON-WEI-adc59df6-35
0.422

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

ALP-POS-ced8ea4d-32
0.420

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

ALP-POS-95f71980-27
0.419

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

ALP-POS-d0876c20-17
0.416

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

ALP-POS-ced8ea4d-28
0.416

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

ALP-POS-ced8ea4d-5
0.415

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

LON-WEI-adc59df6-8
0.415

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

ALP-POS-95f71980-3
0.414

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCOCC2)c2cccnc2)cc1

ALP-POS-84f19ead-2
0.413

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

ALP-POS-95f71980-10
0.412

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

ALP-POS-95f71980-37
0.409

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

ALP-POS-95f71980-28
0.409

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1

LON-WEI-adc59df6-39
0.408

View
CC(C)(C)c1ccc(N(C(=O)c2coc(CS(C)(=O)=O)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-11
0.407

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

ALP-POS-95f71980-38
0.407

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnccn2)cc1

ALP-POS-d0876c20-21
0.406

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

ALP-POS-c59291d4-6
0.405

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

ALP-POS-ced8ea4d-49
0.405

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

ALP-POS-ced8ea4d-44
0.403

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc(N3CCOCC3)nc2)cc1

ALP-POS-d0876c20-12
0.403

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

ALP-POS-95f71980-4
0.402

View
Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1=O

ALP-POS-305f6ec3-12
0.402

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

ALP-POS-95f71980-15
0.400

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

ALP-POS-95f71980-35
0.399

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

ALP-POS-ced8ea4d-50
0.399

View
CN(C)c1ncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1

ALP-POS-d0876c20-14
0.398

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

LON-WEI-adc59df6-26
0.398

View
CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-19
0.397

View

Discussion: