Molecule Details

ALP-POS-ced8ea4d-22 View Submission
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1
Molecular Properties
SMILES:
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1
MW: 464.22
Fraction sp3: 0.38
HBA: 5
HBD: 1
Rotatable Bonds: 8
TPSA: 88.33
cLogP: 4.47
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: synthesis in progress

Long aliphatic chain

O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCC1

ALP-POS-ced8ea4d-13
0.977

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CC2CCCC2C1

ALP-POS-ced8ea4d-2
0.806

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCOC1

ALP-POS-ced8ea4d-14
0.798

View
CN1CCCC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-ced8ea4d-45
0.790

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2(CCO2)CC1

ALP-POS-ced8ea4d-56
0.782

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCOC1

ALP-POS-ced8ea4d-66
0.778

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCCC1

BRU-THA-92256091-13
0.765

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCC2(CCC2)C1

ALP-POS-ced8ea4d-61
0.760

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCC1

BRU-THA-92256091-9
0.747

View
CC1CC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

ALP-POS-ced8ea4d-43
0.740

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COC(C2CC2)C1

ALP-POS-ced8ea4d-42
0.726

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COC2(CCCC2)C1

ALP-POS-ced8ea4d-57
0.720

View
COC1CC2(C1)CC(N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2

ALP-POS-ced8ea4d-6
0.717

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2)C1

ALP-POS-ced8ea4d-31
0.713

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2OCCC2C1

ALP-POS-ced8ea4d-60
0.713

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)[C@H]1C[C@H](Oc2ccccc2)C1

ALP-POS-ced8ea4d-55
0.710

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COc2ccccc2C1

ALP-POS-ced8ea4d-4
0.700

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCCC1

ALP-POS-e980f4ea-22
0.700

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2F)C1

ALP-POS-ced8ea4d-26
0.688

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCC1

ALP-POS-e980f4ea-13
0.683

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCc2ccccc21

ALP-POS-ced8ea4d-23
0.673

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1Cc2ccccc21

ALP-POS-ced8ea4d-29
0.667

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COc2cc(F)ccc21

ALP-POS-ced8ea4d-33
0.661

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCc2cc(F)ccc21

ALP-POS-ced8ea4d-3
0.658

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

ALP-POS-ced8ea4d-63
0.645

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-7
0.644

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

ALP-POS-95f71980-14
0.632

View
Cc1ccccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-41
0.626

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-64
0.625

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCOC1

BRU-THA-92256091-10
0.624

View
CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-33
0.618

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

ALP-POS-ced8ea4d-28
0.615

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CCCC2C1

BRU-THA-92256091-38
0.615

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

ALP-POS-ced8ea4d-17
0.611

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CC[C@H](OC(F)F)CC1

BRU-THA-92256091-25
0.609

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

ALP-POS-ced8ea4d-54
0.607

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CCO2)CC1

BRU-THA-92256091-49
0.607

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CC1)COC2

BRU-THA-92256091-50
0.607

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

ALP-POS-ced8ea4d-27
0.604

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CC2C1

BRU-THA-92256091-2
0.602

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1

BRU-THA-92256091-1
0.600

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCC(C2CC2)C1

BRU-THA-92256091-71
0.598

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

ALP-POS-95f71980-9
0.598

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

ALP-POS-02c6a514-50
0.598

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

ALP-POS-ced8ea4d-37
0.596

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

ALP-POS-ced8ea4d-62
0.595

View
CC(C)(O)c1cnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1

ALP-POS-95f71980-39
0.595

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

ALP-POS-ced8ea4d-9
0.593

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

ALP-UNI-fe744232-18
0.587

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

ALP-POS-ced8ea4d-19
0.587

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCOC1

ALP-POS-e980f4ea-14
0.586

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(F)(F)F)nn1

ALP-POS-95f71980-1
0.586

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCC2(CCC2)C1

BRU-THA-92256091-46
0.583

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

ALP-UNI-fe744232-3
0.582

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

ALP-POS-ced8ea4d-67
0.582

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CC2CCCC2C1

ALP-POS-e980f4ea-2
0.582

View
CO[C@H]1CC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-5
0.580

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2COCC2C1

BRU-THA-92256091-39
0.580

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC(C2CC2)C1

BRU-THA-92256091-69
0.580

View
CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.580

View
COC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-3
0.580

View
CC1CC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

BRU-THA-92256091-29
0.579

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CCC2)C1

BRU-THA-92256091-36
0.579

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1nnc(-c2ccccc2)o1

ALP-POS-95f71980-40
0.579

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

ALP-POS-ced8ea4d-59
0.579

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

ALP-POS-95f71980-10
0.578

View
CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)no1

ALP-POS-95f71980-16
0.577

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

ALP-POS-ced8ea4d-49
0.577

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

ALP-POS-ced8ea4d-52
0.577

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

ALP-POS-ced8ea4d-5
0.577

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

ALP-POS-ced8ea4d-11
0.577

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

ALP-POS-ced8ea4d-39
0.577

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ncc(-c2ccccc2)cn1

ALP-POS-95f71980-13
0.577

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

ALP-UNI-fe744232-14
0.577

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CC2)C1

BRU-THA-92256091-34
0.575

View
Cc1ccccc1C(C)N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-58
0.575

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

ALP-UNI-fe744232-22
0.575

View
COc1c(C)cccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-46
0.574

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COC2(CCC2)C1

BRU-THA-92256091-40
0.574

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

ALP-POS-95f71980-34
0.573

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

ALP-UNI-fe744232-13
0.573

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

ALP-POS-95f71980-28
0.573

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

ALP-POS-95f71980-36
0.571

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

ALP-POS-ced8ea4d-51
0.571

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

ALP-POS-ced8ea4d-12
0.571

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

ALP-UNI-fe744232-9
0.571

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1

ALP-POS-95f71980-20
0.571

View
COc1ccccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-40
0.570

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

ALP-POS-95f71980-3
0.570

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

ALP-POS-ced8ea4d-53
0.569

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCOC1

ALP-POS-e980f4ea-66
0.568

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

ALP-POS-95f71980-38
0.567

View
CC(C)(O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nc1

ALP-POS-95f71980-31
0.566

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

ALP-POS-95f71980-37
0.566

View
CC(C)(C)c1ccnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-95f71980-5
0.566

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

ALP-UNI-fe744232-12
0.566

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](n2cccn2)C1

BRU-THA-92256091-74
0.565

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](n2cccn2)C1

BRU-THA-92256091-72
0.565

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1COC(C2CC2)C1

BRU-THA-92256091-70
0.564

View
CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ncn1

ALP-POS-95f71980-12
0.561

View

Discussion:

Contributor: Alpha Lee, PostEra - Sun, 17 Jan 2021 16:58:36 +0000