Molecule Details

ALP-POS-95f71980-37 View Submission
CC(C)(O)c1cccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1
Molecular Properties
SMILES:
CC(C)(O)c1cccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1
MW: 502.2
Fraction sp3: 0.21
HBA: 6
HBD: 2
Rotatable Bonds: 9
TPSA: 108.56
cLogP: 4.18
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: synthesis in progress

Long aliphatic chain

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

ALP-UNI-fe744232-18
0.796

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

ALP-POS-02c6a514-50
0.776

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

ALP-POS-ced8ea4d-28
0.745

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

ALP-POS-95f71980-36
0.721

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

ALP-POS-95f71980-31
0.714

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

ALP-POS-ced8ea4d-27
0.713

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

ALP-POS-ced8ea4d-49
0.712

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

ALP-POS-ced8ea4d-59
0.710

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

ALP-POS-ced8ea4d-37
0.702

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

ALP-POS-ced8ea4d-67
0.702

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

ALP-POS-ced8ea4d-9
0.699

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

ALP-POS-ced8ea4d-20
0.697

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

ALP-POS-ced8ea4d-39
0.695

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

ALP-POS-ced8ea4d-19
0.692

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

ALP-POS-ced8ea4d-10
0.688

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

ALP-UNI-fe744232-3
0.686

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

ALP-POS-ced8ea4d-44
0.685

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

ALP-POS-ced8ea4d-50
0.685

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

ALP-POS-95f71980-39
0.682

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

ALP-POS-ced8ea4d-53
0.682

View
Cn1ncc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

ALP-POS-ced8ea4d-38
0.682

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

ALP-POS-ced8ea4d-52
0.679

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

ALP-POS-ced8ea4d-5
0.679

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

ALP-POS-ced8ea4d-11
0.679

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

ALP-UNI-fe744232-14
0.679

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cccc(Oc2cccnn2)c1

ALP-POS-ced8ea4d-15
0.679

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

ALP-POS-95f71980-14
0.676

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

ALP-POS-ced8ea4d-8
0.676

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

ALP-UNI-fe744232-9
0.673

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

ALP-POS-ced8ea4d-51
0.673

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

ALP-POS-ced8ea4d-12
0.673

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

ALP-POS-ced8ea4d-63
0.673

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2nc(C(F)(F)F)[nH]c2c1

ALP-POS-ced8ea4d-18
0.673

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

ALP-POS-ced8ea4d-16
0.670

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

ALP-POS-95f71980-3
0.670

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCOC2

ALP-POS-ced8ea4d-47
0.670

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

ALP-UNI-fe744232-12
0.667

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

ALP-POS-ced8ea4d-62
0.667

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

ALP-POS-ced8ea4d-24
0.667

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

ALP-POS-95f71980-16
0.664

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

ALP-POS-ced8ea4d-36
0.661

View
Cc1nc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1

ALP-POS-ced8ea4d-21
0.661

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

ALP-UNI-fe744232-22
0.661

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

ALP-UNI-fe744232-15
0.661

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

ALP-UNI-fe744232-30
0.661

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

ALP-UNI-fe744232-11
0.658

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

ALP-POS-95f71980-20
0.657

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

ALP-POS-95f71980-9
0.657

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

ALP-UNI-fe744232-1
0.655

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

ALP-UNI-fe744232-17
0.655

View
Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1S(=O)(=O)NC1CC1

ALP-POS-95f71980-32
0.652

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

ALP-POS-95f71980-5
0.651

View
Cc1nc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1

ALP-POS-ced8ea4d-65
0.649

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

ALP-POS-95f71980-10
0.646

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

ALP-POS-95f71980-12
0.645

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

ALP-POS-95f71980-1
0.642

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

ALP-POS-95f71980-28
0.640

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

ALP-POS-95f71980-41
0.640

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

ALP-UNI-fe744232-19
0.637

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

ALP-POS-95f71980-26
0.637

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

ALP-POS-ced8ea4d-17
0.637

View
CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(CCO)n1

ALP-POS-95f71980-8
0.637

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

ALP-POS-95f71980-13
0.633

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCCS2(=O)=O

ALP-POS-ced8ea4d-25
0.632

View
CN1C(=O)CCc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21

ALP-POS-ced8ea4d-1
0.632

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

ALP-POS-95f71980-33
0.632

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

ALP-UNI-fe744232-25
0.632

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

ALP-POS-d0876c20-17
0.629

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

ALP-POS-95f71980-35
0.626

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

ALP-POS-95f71980-27
0.626

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

ALP-POS-95f71980-34
0.626

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

ALP-UNI-fe744232-13
0.626

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

ALP-POS-ced8ea4d-7
0.625

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

ALP-POS-d0876c20-5
0.623

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

ALP-POS-95f71980-38
0.619

View
CC(C)(O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-10
0.615

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCC(=O)N2CC(F)F

ALP-POS-ced8ea4d-30
0.612

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

ALP-POS-ced8ea4d-32
0.610

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

ALP-POS-95f71980-15
0.610

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

ALP-POS-ced8ea4d-54
0.606

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

ALP-POS-95f71980-40
0.605

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-d0876c20-1
0.604

View
Cn1nncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-27
0.602

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1nnc2ccc(C(F)(F)F)cn12

ALP-POS-95f71980-30
0.602

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

ALP-POS-ced8ea4d-34
0.600

View
CC(C)(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-7
0.596

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

ALP-POS-d0876c20-21
0.596

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-3
0.596

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

ALP-POS-ced8ea4d-35
0.595

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

ALP-POS-ced8ea4d-64
0.593

View
CC(C)(C)c1ccc(N(C(=O)c2ncco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-12
0.593

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

ALP-POS-95f71980-4
0.593

View
CC(C)(C)c1ccc(N(C(=O)c2cscn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-23
0.591

View
CC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-19
0.589

View
Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ncc1=O

ALP-POS-305f6ec3-50
0.589

View
Cn1ncc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-305f6ec3-46
0.587

View
CC(C)(C)c1ccc(N(C(=O)c2ccccn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-3
0.587

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
0.587

View
Cn1cncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-22
0.587

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

ALP-POS-305f6ec3-12
0.584

View

Discussion:

Contributor: Alpha Lee, PostEra - Sun, 07 Mar 2021 18:22:54 +0000