Molecule Details

BRU-THA-92256091-33 View Submission
CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1
Molecular Properties
SMILES:
CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1
MW: 464.23
Fraction sp3: 0.36
HBA: 5
HBD: 2
Rotatable Bonds: 8
TPSA: 94.22
cLogP: 2.58
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

MAT-POS-f2460aef-1

View

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

ALP-POS-ced8ea4d-45
0.794

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

BRU-THA-92256091-9
0.788

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

BRU-THA-92256091-13
0.788

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

BRU-THA-92256091-38
0.765

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

BRU-THA-92256091-10
0.757

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

ALP-POS-e980f4ea-45
0.757

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1

BRU-THA-92256091-89
0.750

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

BRU-THA-92256091-71
0.743

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
0.740

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
0.740

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

BRU-THA-92256091-3
0.740

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

BRU-THA-92256091-2
0.735

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

BRU-THA-92256091-1
0.731

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2F)C1

BRU-THA-92256091-90
0.730

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

BRU-THA-92256091-69
0.724

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

BRU-THA-92256091-46
0.722

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

BRU-THA-92256091-29
0.720

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

BRU-THA-92256091-36
0.720

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

BRU-THA-92256091-34
0.717

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

BRU-THA-92256091-39
0.708

View
COCC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-4
0.706

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
0.704

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
0.704

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

BRU-THA-92256091-49
0.704

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

BRU-THA-92256091-50
0.704

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

BRU-THA-92256091-40
0.697

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Cn2cccn2)C1

BRU-THA-92256091-73
0.694

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

BRU-THA-92256091-70
0.685

View
COC1CC2(C1)CC(N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2

BRU-THA-92256091-37
0.682

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
0.682

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
0.682

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

BRU-THA-92256091-48
0.679

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

BRU-THA-92256091-47
0.673

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CCOCC2)C1

BRU-THA-92256091-56
0.661

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

BRU-THA-92256091-58
0.647

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

BRU-THA-92256091-35
0.634

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2cc(F)ccc21

BRU-THA-92256091-53
0.632

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

BRU-THA-92256091-45
0.632

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

BRU-THA-92256091-57
0.628

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

ALP-POS-ced8ea4d-13
0.618

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

ALP-POS-ced8ea4d-22
0.618

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

ALP-POS-ced8ea4d-14
0.611

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cnc(C2CCC2)nc1

BRU-THA-92256091-75
0.607

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

ALP-POS-ced8ea4d-2
0.602

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

BRU-THA-92256091-11
0.600

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

ALP-POS-e980f4ea-22
0.596

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

ALP-POS-e980f4ea-13
0.596

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

BRU-THA-92256091-6
0.591

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

ALP-POS-ced8ea4d-31
0.588

View
Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-24
0.587

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cl)cc1

ALP-POS-1245c3fa-1
0.587

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

BRU-THA-92256091-7
0.583

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

BRU-THA-92256091-8
0.583

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

ALP-POS-ced8ea4d-26
0.582

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)F)cc1

BRU-THA-92256091-22
0.582

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

ALP-POS-ced8ea4d-43
0.581

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)(F)F)nc1

BRU-THA-92256091-32
0.580

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

ALP-POS-ced8ea4d-66
0.579

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

ALP-POS-e980f4ea-14
0.579

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

MAT-POS-f2460aef-3
0.577

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(S(=O)(=O)C2CCCC2)cc1

BRU-THA-92256091-83
0.576

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)nc1

BRU-THA-92256091-30
0.575

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

ALP-POS-e980f4ea-2
0.575

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2COC2)cc1

BRU-THA-92256091-80
0.574

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

BRU-THA-92256091-15
0.571

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

ALP-POS-ced8ea4d-61
0.571

View
COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-19
0.571

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Cl)c1

ALP-POS-1245c3fa-2
0.571

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cnnc2)cc1

WIL-UNI-354943b6-7
0.570

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

WIL-UNI-354943b6-3
0.570

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)cc1

BRU-THA-92256091-16
0.570

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

WIL-UNI-354943b6-9
0.569

View
N#Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-2
0.566

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

WIL-UNI-354943b6-10
0.566

View
CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-18
0.566

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

BRU-THA-92256091-27
0.566

View
COCc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-23
0.561

View
CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1

BRU-THA-92256091-31
0.561

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

WIL-UNI-354943b6-8
0.560

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cccn2)cc1

BRU-THA-92256091-85
0.560

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2(O)COC2)cc1

WIL-UNI-354943b6-12
0.560

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

ALP-POS-ced8ea4d-56
0.559

View
O=C(Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)NC1CC1

WIL-UNI-354943b6-6
0.558

View
Cc1nc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1

BRU-THA-92256091-66
0.558

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

ALP-POS-e980f4ea-31
0.558

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

BRU-THA-92256091-14
0.557

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-17
0.557

View
CS(=O)(=O)Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-20
0.557

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

ALP-POS-e980f4ea-43
0.556

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

WIL-UNI-354943b6-11
0.555

View
Cn1ccc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

BRU-THA-92256091-64
0.555

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2nc(C(F)(F)F)[nH]c2c1

BRU-THA-92256091-63
0.554

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

ALP-POS-e980f4ea-26
0.553

View
CNC(=O)Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-5
0.552

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

BRU-THA-92256091-21
0.552

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2ccnc2)cc1

WIL-UNI-354943b6-1
0.551

View
Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OC(F)F

BRU-THA-92256091-42
0.551

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

ALP-POS-e980f4ea-61
0.551

View
Cn1cnc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21

BRU-THA-92256091-62
0.551

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

ALP-POS-e980f4ea-66
0.548

View

Discussion:

Contributor: Bruce Lefker, Thames Pharma Partners - Mon, 09 Nov 2020 03:22:48 +0000