Molecule Details

ALP-POS-b0bc6a46-19 View Submission
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1
Molecular Properties
SMILES:
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1
MW: 527.22
Fraction sp3: 0.26
HBA: 5
HBD: 2
Rotatable Bonds: 9
TPSA: 95.67
cLogP: 5.14
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 12.0753434624764
Order Status
Shipped: 2020-10-22

o-Substituted phenols (2)

Long aliphatic chain

mannich_A(296)

O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1

ALP-POS-b0bc6a46-19
1.000

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

ALP-POS-02c6a514-2
0.648

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

ALP-POS-b0bc6a46-2
0.648

View
CCN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-1
0.621

View
CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N

ALP-POS-02c6a514-35
0.598

View
CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N

ALP-POS-b0bc6a46-20
0.598

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1C1CCC1)C(=O)c1ccco1

ALP-POS-02c6a514-16
0.598

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1C1CCC1)C(=O)c1ccco1

ALP-POS-b0bc6a46-10
0.598

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-b0bc6a46-7
0.591

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-02c6a514-8
0.591

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(CCc1cccc(Cl)c1)C(=O)c1ccco1

MIC-UNK-8686cf1d-9
0.566

View
CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-2
0.551

View
O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ncc[nH]1

ALP-POS-780445ae-7
0.537

View
CC1CC(CCN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CC(C)(C)C1

ALP-POS-02c6a514-1
0.524

View
CC1CC(CCN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CC(C)(C)C1

ALP-POS-b0bc6a46-1
0.524

View
CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-23
0.522

View
CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-38
0.522

View
COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-02c6a514-58
0.516

View
COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-b0bc6a46-29
0.516

View
CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALF-EVA-719172df-6
0.513

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-b0bc6a46-12
0.513

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-02c6a514-20
0.513

View
CC#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

PAU-WEI-d9f77348-1
0.512

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

ALP-POS-ced8ea4d-7
0.509

View
CC1(c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC1

PET-UNK-48ab5cd7-5
0.508

View
C#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

PAU-WEI-ca14c437-1
0.508

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-1
0.504

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-2
0.504

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

LON-WEI-2e27a2e5-1
0.504

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.500

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

MIC-UNK-8686cf1d-7
0.500

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.500

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

MIC-UNK-8686cf1d-8
0.496

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

MIC-UNK-8686cf1d-3
0.496

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-02c6a514-5
0.496

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
0.496

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-b0bc6a46-5
0.496

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
0.496

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-39
0.496

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-24
0.496

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

ALP-POS-ced8ea4d-64
0.496

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

ALP-POS-e980f4ea-7
0.496

View
CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-4
0.492

View
CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-4
0.492

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

BRU-THA-92256091-11
0.491

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

MIC-UNK-8686cf1d-4
0.488

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-02c6a514-18
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1

ALP-POS-b0bc6a46-6
0.488

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

ALP-POS-ced8ea4d-41
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1

ALP-POS-02c6a514-7
0.488

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-b0bc6a46-11
0.488

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nc1

PET-UNK-48ab5cd7-4
0.488

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

ALP-POS-ced8ea4d-46
0.484

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

ALP-POS-02c6a514-47
0.484

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

ALP-POS-b0bc6a46-28
0.484

View
COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-14
0.484

View
COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-8
0.484

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

ALP-POS-e980f4ea-64
0.483

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-02c6a514-21
0.481

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-b0bc6a46-13
0.481

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OCCO

ALP-POS-02c6a514-29
0.480

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OCCO

ALP-POS-b0bc6a46-18
0.480

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2c(Cl)cccc2c1

MIC-UNK-8686cf1d-6
0.480

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

BRU-THA-92256091-7
0.479

View
CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C

ALP-POS-02c6a514-24
0.476

View
CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C

ALP-POS-b0bc6a46-15
0.476

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2ccc(Cl)cc2c1

MIC-UNK-8686cf1d-2
0.476

View
CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-9
0.476

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-25
0.476

View
CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-15
0.476

View
CC(C)(C#N)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-6
0.476

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-41
0.476

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

ALP-POS-e980f4ea-41
0.475

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

MIC-UNK-8686cf1d-5
0.473

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

MIC-UNK-8686cf1d-1
0.473

View
COc1c(C)cccc1CN(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-46
0.472

View
CN(C)Cc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

MIC-UNK-96659df2-7
0.472

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

BRU-THA-92256091-27
0.468

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-02c6a514-27
0.467

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1

ALP-POS-b0bc6a46-16
0.467

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1

ALP-POS-02c6a514-42
0.466

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c(CC2CCCCC2)c1

MIC-UNK-96659df2-5
0.466

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1

ALP-POS-b0bc6a46-26
0.466

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-02c6a514-3
0.465

View
COc1c(C)cccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-41
0.465

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-b0bc6a46-3
0.465

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

ALP-POS-ced8ea4d-40
0.457

View
N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1

ALP-POS-b0bc6a46-27
0.457

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1NC(=O)C1CCCCC1

ALP-POS-02c6a514-23
0.457

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1NC(=O)C1CCCCC1

ALP-POS-b0bc6a46-14
0.457

View
N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1

ALP-POS-02c6a514-43
0.457

View
CC(=O)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-780445ae-10
0.452

View
CC(C)(C)c1ccc(N(C(=O)c2onc3c2CCCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-47
0.451

View
CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

MIC-UNK-96659df2-6
0.451

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-WEI-babf2c61-10
0.451

View
CC(C)(C)c1ccc(N(C(=O)c2ccc(O)c(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-6
0.448

View
Nc1ccc2[nH]c(C(=O)N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2c1

ALP-POS-02c6a514-10
0.447

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

ALP-POS-e980f4ea-40
0.445

View
COC(=O)CCSc1cc(Cl)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-28
0.444

View
COC(=O)CCSc1cc(Cl)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-17
0.444

View

Discussion:

Contributor: Alpha Lee, PostEra - Sat, 17 Oct 2020 23:58:16 +0000