Molecule Details

BEN-DND-f6031113-7 View Submission
CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O
Molecular Properties
SMILES:
CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O
MW: 450.17
Fraction sp3: 0.25
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 111.63
cLogP: 2.05
Covalent Warhead: ✗
Covalent Fragment: ✗

CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-20
0.882

View
CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-6
0.762

View
CNC(=O)[C@H]([C@H](C)O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-22
0.760

View
CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-14
0.758

View
CNC(=O)[C@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-4
0.721

View
CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-19
0.670

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-10
0.670

View
CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-9
0.664

View
CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-21
0.663

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-7
0.620

View
CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-8
0.611

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-13
0.589

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-17
0.586

View
CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-18
0.580

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-23
0.579

View
CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-5
0.569

View
CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-20
0.568

View
CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-14
0.535

View
CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-16
0.531

View
CNC(=O)[C@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-4
0.517

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-11
0.513

View
CNC(=O)C(C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-2
0.509

View
CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-12
0.508

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-5
0.504

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-1
0.504

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-1
0.504

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-2
0.504

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-2
0.500

View
CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-1
0.496

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-0186a59b-1
0.491

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

ALP-POS-6f6ae286-5
0.491

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-7889e8da-1
0.491

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-f06bfa8e-2
0.491

View
CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-1
0.487

View
CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

EDG-MED-9fc99cca-3
0.487

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.482

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.482

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3ccccc3C2=O)CC1

EDG-MED-9fc99cca-4
0.479

View
CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-13
0.467

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-7
0.467

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-11
0.467

View
CNC(=O)C1(N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3ccccc3C2=O)CC1

BEN-DND-f6031113-24
0.465

View
CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-6
0.463

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-15
0.462

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-4
0.459

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-e69ed63d-6
0.455

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

EDJ-MED-e69ed63d-9
0.455

View
O=C(CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2ccccc2C1=O)NC1COC1

EDG-MED-9fc99cca-1
0.455

View
CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-3
0.452

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-e69ed63d-3
0.451

View
CNC(=O)[C@H]([C@H](C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-22
0.448

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F

EDJ-MED-e69ed63d-17
0.444

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-e69ed63d-15
0.444

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-4
0.440

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1)NC1CC1

EDJ-MED-ede277f6-7
0.439

View
CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-6
0.432

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-1
0.429

View
O=C(Nc1cncc2cc(F)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-5
0.429

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-3
0.421

View
CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-19
0.419

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1C

EDG-MED-ee636701-2
0.418

View
O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

ALP-POS-6f6ae286-1
0.417

View
O=C1NC[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-5
0.417

View
CNC(=O)c1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-4
0.417

View
CNC(=O)[C@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-5
0.415

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-6
0.415

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-4
0.411

View
O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-1
0.405

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-5
0.405

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-4
0.405

View
O=C(Nc1cncc2cc(F)ccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-86c60949-1
0.405

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)C1

ALP-POS-6f6ae286-6
0.405

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4cc(F)ccc34)C2)C1

BEN-DND-f06bfa8e-3
0.405

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-5
0.404

View
CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-21
0.403

View
CNC(=O)CNCc1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-1
0.402

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.400

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-74179f4f-1
0.400

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-6
0.400

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-1
0.400

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

LUO-POS-edefcc0e-1
0.400

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-10
0.400

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1

EDJ-MED-7889e8da-2
0.398

View
CC1C(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C(=O)N1CC(=O)NC1COC1

EDG-MED-ee636701-4
0.398

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1

EDJ-MED-be9e6f63-2
0.398

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-9
0.397

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-ff046148-2
0.397

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-1
0.397

View
O=C(CN1CC(C(=O)Nc2cncc3ccc(Cl)cc23)c2ccccc2C1=O)NC1COC1

EDG-MED-9fc99cca-2
0.394

View
CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-13
0.394

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-41558c53-3
0.393

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-2
0.393

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-1
0.390

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CCC1

ALP-POS-6f6ae286-4
0.389

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CS(=O)(=O)C1

EDJ-MED-ede277f6-10
0.389

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)C1

EDJ-MED-0186a59b-2
0.388

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.388

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.388

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.388

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.388

View

Discussion:

Contributor: Benjamin Perry, DNDi - Wed, 06 Oct 2021 12:50:34 +0000