Molecule Details

ALP-POS-ced8ea4d-64 View Submission
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1
Molecular Properties
SMILES:
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1
MW: 458.18
Fraction sp3: 0.15
HBA: 5
HBD: 1
Rotatable Bonds: 9
TPSA: 88.33
cLogP: 3.95
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

ALP-POS-ced8ea4d-7
0.851

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

ALP-POS-ced8ea4d-41
0.779

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

BRU-THA-92256091-7
0.761

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

ALP-POS-ced8ea4d-40
0.740

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

ALP-POS-ced8ea4d-28
0.716

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.710

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.710

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

ALP-POS-ced8ea4d-46
0.709

View
COc1cc(C)ccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-48
0.695

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

ALP-POS-ced8ea4d-54
0.687

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cnc[nH]1

ALP-POS-e980f4ea-64
0.677

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

ALP-POS-95f71980-13
0.667

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

ALP-POS-95f71980-40
0.651

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

ALP-POS-ced8ea4d-27
0.650

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

ALP-POS-02c6a514-50
0.644

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

BRU-THA-92256091-11
0.639

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1

ALP-POS-ced8ea4d-35
0.639

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

ALP-UNI-fe744232-12
0.638

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

ALP-POS-ced8ea4d-9
0.637

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

ALP-POS-ced8ea4d-19
0.631

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

ALP-UNI-fe744232-18
0.631

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

ALP-POS-ced8ea4d-66
0.629

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

ALP-POS-95f71980-9
0.627

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

ALP-POS-ced8ea4d-13
0.625

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1

ALP-POS-ced8ea4d-22
0.625

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

ALP-UNI-fe744232-3
0.625

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

ALP-POS-ced8ea4d-67
0.625

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

ALP-POS-ced8ea4d-62
0.623

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

ALP-POS-ced8ea4d-52
0.619

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

ALP-POS-ced8ea4d-5
0.619

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

ALP-POS-ced8ea4d-11
0.619

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

ALP-UNI-fe744232-14
0.619

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

ALP-POS-ced8ea4d-55
0.618

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

ALP-POS-ced8ea4d-14
0.617

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

ALP-POS-ced8ea4d-58
0.617

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

ALP-UNI-fe744232-30
0.617

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

ALP-POS-95f71980-14
0.615

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

ALP-POS-95f71980-36
0.613

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

ALP-UNI-fe744232-9
0.613

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

ALP-POS-ced8ea4d-51
0.613

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

ALP-POS-ced8ea4d-12
0.613

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

ALP-POS-ced8ea4d-37
0.610

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnn(-c2ccccc2)c1

ALP-POS-95f71980-26
0.609

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

ALP-POS-ced8ea4d-2
0.607

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

ALP-POS-ced8ea4d-31
0.607

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

ALP-POS-ced8ea4d-29
0.606

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

ALP-POS-95f71980-16
0.604

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

ALP-POS-ced8ea4d-49
0.604

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

ALP-POS-ced8ea4d-39
0.604

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

ALP-UNI-fe744232-22
0.602

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

ALP-UNI-fe744232-15
0.602

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

ALP-UNI-fe744232-11
0.600

View
Cc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-27
0.600

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

ALP-POS-95f71980-20
0.598

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

ALP-POS-ced8ea4d-63
0.598

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

ALP-POS-95f71980-1
0.598

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

ALP-POS-95f71980-3
0.596

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

ALP-POS-ced8ea4d-45
0.596

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

ALP-POS-ced8ea4d-16
0.596

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

ALP-UNI-fe744232-1
0.596

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

ALP-UNI-fe744232-17
0.596

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

ALP-POS-95f71980-37
0.593

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

ALP-POS-95f71980-39
0.593

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

ALP-POS-95f71980-31
0.593

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

ALP-POS-95f71980-5
0.593

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

ALP-POS-ced8ea4d-56
0.591

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

ALP-POS-ced8ea4d-59
0.591

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

ALP-POS-95f71980-10
0.589

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

ALP-POS-ced8ea4d-61
0.589

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

ALP-POS-95f71980-12
0.587

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

ALP-POS-ced8ea4d-43
0.586

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

ALP-POS-95f71980-34
0.584

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1-n1cccn1)C(=O)c1c[nH]cn1

BRU-THA-92256091-87
0.584

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

ALP-POS-95f71980-27
0.584

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

ALP-POS-ced8ea4d-23
0.584

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

ALP-UNI-fe744232-13
0.584

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

ALP-POS-ced8ea4d-4
0.583

View
CC(C)(C)c1nccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-95f71980-41
0.582

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

ALP-POS-ced8ea4d-44
0.582

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2ncsc2c1

ALP-POS-ced8ea4d-24
0.580

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

ALP-POS-ced8ea4d-17
0.580

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

ALP-POS-ced8ea4d-6
0.580

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

ALP-UNI-fe744232-19
0.580

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

ALP-POS-95f71980-33
0.575

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

ALP-POS-ced8ea4d-42
0.575

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2scnc2c1

ALP-POS-ced8ea4d-36
0.575

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

ALP-UNI-fe744232-25
0.575

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

ALP-POS-ced8ea4d-8
0.575

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

BRU-THA-92256091-8
0.573

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

BRU-THA-92256091-28
0.573

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

ALP-POS-ced8ea4d-26
0.573

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

ALP-POS-ced8ea4d-10
0.571

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

ALP-POS-ced8ea4d-33
0.571

View
COCc1csc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-ced8ea4d-34
0.571

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

ALP-POS-95f71980-28
0.570

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

ALP-POS-95f71980-35
0.570

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

ALP-POS-ced8ea4d-3
0.570

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

ALP-POS-ced8ea4d-57
0.570

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

ALP-POS-ced8ea4d-53
0.566

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

ALP-POS-ced8ea4d-20
0.566

View

Discussion:

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