Molecule Details

EDJ-MED-28b38b9b-3 View Submission
CNC(=O)CN(C)C(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O
Molecular Properties
SMILES:
CNC(=O)CN(C)C(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O
MW: 450.15
Fraction sp3: 0.25
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 82.61
cLogP: 3.23
Covalent Warhead: ✗
Covalent Fragment: ✗

CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-2
0.742

View
CNC(=O)C1(NC(=O)c2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1

EDJ-MED-28b38b9b-1
0.680

View
CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

ALP-POS-df536be7-4
0.566

View
CN(Cc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O)S(=O)(=O)CC1(C#N)CC1

ALP-POS-bb8a3193-8
0.500

View
O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.500

View
O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.500

View
O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.500

View
O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.500

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1

ALP-POS-bb8a3193-4
0.492

View
O=C1C(c2ccc(F)c(Cl)c2)CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-15
0.485

View
CS(=O)(=O)NCc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-58319883-1
0.482

View
CNC(=O)CN(C)Cc1ccc(Cl)cc1N1CCN(c2cncc3ccccc23)C1=O

MAT-UCL-e2ab2224-1
0.464

View
O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12

ALP-POS-ce760d3f-8
0.447

View
O=C1[C@H]2c3cc(Cl)ccc3CN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-8
0.444

View
O=C1[C@H]2c3cc(Cl)ccc3CCN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-9
0.440

View
O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.434

View
CN(Cc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O)S(=O)(=O)CC1(C#N)CC1

ALP-POS-bb8a3193-9
0.430

View
O=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

MAT-POS-566864e2-1
0.426

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

ALP-POS-ecbed2ba-12
0.426

View
O=C(CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

MAT-POS-566864e2-2
0.426

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-868e8996-11
0.424

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-c7726e07-6
0.424

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-37e0b697-1
0.424

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-1
0.424

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-794411b8-1
0.424

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-1
0.424

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-8bb691af-4
0.424

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-8bb691af-8
0.424

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-10
0.424

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-c7726e07-5
0.424

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-868e8996-12
0.424

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-2
0.424

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-4cb9dd84-1
0.423

View
CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-3
0.422

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2C2CCCN(c3cncc4ccccc34)C2=O)CC1

ALP-POS-bb8a3193-5
0.422

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F

VLA-UNK-5d8210f0-4
0.421

View
CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.421

View
CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.421

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C

MAT-POS-50a80394-4
0.420

View
CCC1CN(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

MAT-POS-50a80394-5
0.420

View
CNC(=O)CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

ALP-POS-c3a90b22-5
0.418

View
CNC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-6
0.416

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC21CC1

LUO-POS-f7b1afe6-3
0.415

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-POS-e0fe77e5-1
0.415

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12

ALP-UNI-3735e77e-1
0.415

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)F

VLA-UNK-5d8210f0-5
0.415

View
CNC(=O)CCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-c3a90b22-6
0.410

View
O=C1N(c2cncc3ccccc23)CCC12CN(C1(C(=O)NCC3CC3)CC1)Cc1ccc(Cl)cc12

EDJ-MED-59d5ca70-2
0.409

View
CN(C)C1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-7
0.408

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-4483ae88-2
0.407

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C(C)C

MAT-POS-50a80394-6
0.407

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O)NCC1CC1

LUO-POS-e1dab717-12
0.406

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC(F)(F)C1

MAT-POS-e75f6e44-21
0.406

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-133e7cd9-1
0.405

View
COC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-1
0.405

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CCC1

MAT-POS-e75f6e44-13
0.405

View
CC(C)(F)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-6
0.405

View
C=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NC

MIK-ENA-1494235a-1
0.403

View
C=C(CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NC

MIK-ENA-4ed700b1-1
0.403

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NC1CC1

MAT-POS-69786b79-2
0.403

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F

VLA-UNK-61877630-3
0.403

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(O)CC1

MAT-POS-e75f6e44-1
0.403

View
NC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-5
0.403

View
C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NC

MIK-ENA-4a1c9a78-1
0.403

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-33064c06-18
0.403

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F

VLA-UNK-8e615992-4
0.403

View
C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NCC1CC1

MIK-ENA-9eb8d9fb-1
0.403

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-576f7758-1
0.402

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-e1dab717-1
0.402

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-566864e2-3
0.402

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-566864e2-4
0.402

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-7
0.402

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-69786b79-1
0.402

View
O=C(NCCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)C1CC1

EDJ-MED-40e596c8-4
0.402

View
COC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-10
0.402

View
COC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-33064c06-16
0.402

View
CNC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-3
0.402

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CCC1

ALP-POS-c3a90b22-11
0.402

View
O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.400

View
CC(C)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-1
0.400

View
CC(C)(N)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-7
0.400

View
O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

ALP-UNI-58319883-2
0.400

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2)C1

EDJ-MED-8bb691af-3
0.400

View
CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-6b23330e-5
0.400

View
CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-4
0.400

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O

VLA-UNK-8e615992-1
0.398

View
CNC(=O)CN1Cc2c(F)cc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-1
0.398

View
CNC(=O)CN1CC2(C(=O)CN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-a12e3a20-2
0.398

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O

VLA-UNK-61877630-4
0.398

View
CNC(=O)CN(C)Cc1ccc(Cl)cc1-n1ccn(-c2cncc3ccccc23)c1=O

MAT-UCL-e2ab2224-2
0.398

View
CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1

MIC-UNK-d854bf4c-1
0.398

View
CC(C)(N)CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-33064c06-1
0.397

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2S1(=O)=O

VLA-UNK-f2612802-3
0.397

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C

MAT-POS-50a80394-7
0.397

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C

LUO-POS-f7b1afe6-4
0.397

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-8e615992-2
0.395

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1

ALP-POS-c3a90b22-2
0.395

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)CC1

EDJ-MED-976a33d5-3
0.395

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-61877630-5
0.395

View
CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2cccc(Cl)c2)CC1

MIC-UNK-d854bf4c-7
0.395

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Fri, 26 Nov 2021 11:54:33 +0000