Molecule Details

ALP-POS-e980f4ea-4 View Submission
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COc2ccccc2C1
Molecular Properties
SMILES:
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COc2ccccc2C1
MW: 499.2
Fraction sp3: 0.21
HBA: 5
HBD: 2
Rotatable Bonds: 8
TPSA: 100.21
cLogP: 3.49
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COc2ccccc2C1

BRU-THA-92256091-58
0.768

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

ALP-POS-ced8ea4d-4
0.737

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

ALP-POS-e980f4ea-22
0.692

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

ALP-POS-e980f4ea-13
0.692

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

ALP-POS-e980f4ea-66
0.682

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COC(C2CC2)C1

ALP-POS-e980f4ea-42
0.681

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

ALP-POS-e980f4ea-14
0.670

View
CC1CC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

ALP-POS-e980f4ea-43
0.658

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

ALP-POS-e980f4ea-2
0.652

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1Cc2ccccc21

ALP-POS-e980f4ea-29
0.649

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)[C@H]1C[C@H](Oc2ccccc2)C1

ALP-POS-e980f4ea-55
0.647

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2(CCO2)CC1

ALP-POS-e980f4ea-56
0.643

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCC2(CCC2)C1

ALP-POS-e980f4ea-61
0.638

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COC2(CCCC2)C1

ALP-POS-e980f4ea-57
0.636

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2OCCC2C1

ALP-POS-e980f4ea-60
0.636

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

ALP-POS-e980f4ea-45
0.635

View
COC1CC2(C1)CC(N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2

ALP-POS-e980f4ea-6
0.629

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COc2cc(F)ccc21

ALP-POS-e980f4ea-33
0.624

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCc2ccccc21

ALP-POS-e980f4ea-23
0.624

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2)C1

ALP-POS-e980f4ea-31
0.617

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-1
0.613

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2F)C1

ALP-POS-e980f4ea-26
0.610

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCc2cc(F)ccc21

ALP-POS-e980f4ea-3
0.583

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2c(Cl)cccc2C1

MIC-UNK-8686cf1d-5
0.560

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cnc[nH]1

ALP-POS-e980f4ea-7
0.554

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

ALP-POS-e980f4ea-64
0.553

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccccc1

ALP-POS-e980f4ea-28
0.544

View
CC(c1ccccc1)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-54
0.543

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C2COC2)cc1

ALP-POS-e980f4ea-62
0.537

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

BRU-THA-92256091-13
0.533

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

BRU-THA-92256091-9
0.533

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

BRU-THA-92256091-1
0.533

View
Cc1ccccc1CN(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-41
0.529

View
Cc1ccccc1C(C)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-58
0.529

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

BRU-THA-92256091-10
0.528

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2cccc(Cl)c2C1

MIC-UNK-8686cf1d-7
0.528

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

BRU-THA-92256091-70
0.528

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cnc(C2CCC2)nc1

ALP-POS-e980f4ea-63
0.525

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cccc(C2COC2)c1

ALP-POS-e980f4ea-59
0.524

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

BRU-THA-92256091-40
0.524

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)CCCS2(=O)=O

ALP-POS-e980f4ea-25
0.523

View
Cc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-27
0.521

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

ALP-POS-ced8ea4d-13
0.516

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

ALP-POS-ced8ea4d-22
0.516

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

BRU-THA-92256091-39
0.516

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(F)(F)F)nc1

ALP-POS-e980f4ea-37
0.512

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-3
0.512

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)COCC2

ALP-POS-e980f4ea-53
0.512

View
COc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-19
0.508

View
CS(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-9
0.508

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

BRU-THA-92256091-2
0.508

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

ALP-POS-ced8ea4d-66
0.508

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1Cc2ccccc21

BRU-THA-92256091-35
0.508

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)CCOC2

ALP-POS-e980f4ea-47
0.508

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

BRU-THA-92256091-3
0.504

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
0.504

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

BRU-THA-92256091-29
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2nc(C(F)(F)F)[nH]c2c1

ALP-POS-e980f4ea-18
0.504

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

ALP-POS-ced8ea4d-29
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-4
0.504

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

ALP-POS-ced8ea4d-42
0.504

View
CCOc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-67
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2c(Cl)cccc2C1

MIC-UNK-8686cf1d-8
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-b0bc6a46-21
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-02c6a514-36
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Oc2ccccc2)C1

BRU-THA-92256091-81
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](Oc2ccccc2)C1

BRU-THA-92256091-82
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cn(Cc2ccccc2)cn1

ALP-POS-e980f4ea-35
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COC2(CCCC2)C1

BRU-THA-92256091-48
0.500

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

ALP-POS-ced8ea4d-14
0.500

View
COCc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-52
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC2CCOC2)cc1

ALP-POS-e980f4ea-32
0.496

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

BRU-THA-92256091-46
0.496

View
COc1ccccc1CN(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-40
0.496

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

BRU-THA-92256091-38
0.496

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC(F)F)cc1

ALP-POS-e980f4ea-51
0.496

View
CS(=O)(=O)Cc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-11
0.496

View
CCOc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1

ALP-POS-e980f4ea-49
0.496

View
CC(C)S(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-5
0.496

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

ALP-POS-e980f4ea-12
0.496

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC(F)F)nc1

ALP-POS-e980f4ea-39
0.496

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1COc2cc(F)ccc21

BRU-THA-92256091-57
0.492

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
0.492

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

BRU-THA-92256091-49
0.492

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

BRU-THA-92256091-50
0.492

View
Cc1nc2ccc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1

ALP-POS-e980f4ea-21
0.492

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(S(=O)(=O)C2CCCC2)cc1

ALP-POS-e980f4ea-17
0.492

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

BRU-THA-92256091-36
0.492

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
0.492

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
0.492

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

BRU-THA-92256091-69
0.492

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

ALP-POS-ced8ea4d-23
0.489

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-02c6a514-47
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-b0bc6a46-28
0.488

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

BRU-THA-92256091-33
0.488

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

BRU-THA-92256091-34
0.488

View
Cn1ncc2ccc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

ALP-POS-e980f4ea-38
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2OCCC2C1

BRU-THA-92256091-47
0.485

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2ccccc21

BRU-THA-92256091-45
0.485

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

BRU-THA-92256091-71
0.484

View

Discussion:

Contributor: Alpha Lee, PostEra - Sat, 28 Nov 2020 23:48:54 +0000