Molecule Details

EDJ-MED-fd8ed875-5 View Submission
CNC(=O)CN1CC2(C(=O)N(c3cncc4ccccc34)C=C2F)c2cc(Cl)ccc2C1=O
Molecular Properties
SMILES:
CNC(=O)CN1CC2(C(=O)N(c3cncc4ccccc34)C=C2F)c2cc(Cl)ccc2C1=O
MW: 464.11
Fraction sp3: 0.17
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 82.61
cLogP: 3.19
Covalent Warhead: ✗
Covalent Fragment: ✗

Dye 11

Beta halo carbonyl

CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)C=C3F)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-fd8ed875-6
0.704

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

EDJ-MED-a12e3a20-2
0.679

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

EDJ-MED-fd8ed875-3
0.633

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

EDJ-MED-fd8ed875-1
0.622

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

EDJ-MED-8bb691af-8
0.611

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

PET-UNK-14142a25-1
0.611

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

LUO-POS-9931618f-1
0.611

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

MIK-ENA-37e0b697-1
0.611

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

LUO-POS-9931618f-2
0.611

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

MIK-ENA-794411b8-1
0.611

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

PET-UNK-14142a25-10
0.611

View
CNC(=O)CN1C[C@@]2(C(=O)N(c3cncc4ccccc34)CCN2C)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-8
0.588

View
CNC(=O)CN1CC2(C(=O)N(c3cncc4ccccc34)CCN2C)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-17
0.588

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

EDJ-MED-8bb691af-9
0.584

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

EDJ-MED-fed7ac0b-1
0.579

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

LUO-POS-868e8996-8
0.575

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

MAT-POS-1bed62cf-2
0.575

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

LUO-POS-868e8996-7
0.575

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

PET-UNK-14142a25-2
0.575

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

PET-UNK-14142a25-11
0.575

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

EDJ-MED-8bb691af-7
0.566

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

PET-UNK-4c71d490-3
0.560

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

PET-UNK-4c71d490-7
0.560

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

PET-UNK-14142a25-4
0.556

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

PET-UNK-14142a25-13
0.556

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

PET-UNK-4c71d490-1
0.556

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

PET-UNK-4c71d490-5
0.556

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

EDJ-MED-fed7ac0b-4
0.552

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

EDJ-MED-a6bd6de0-1
0.551

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

EDJ-MED-b0f3342b-1
0.551

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

PET-UNK-14142a25-6
0.551

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

PET-UNK-14142a25-15
0.551

View
CCC1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)C(=O)c1ccc(Cl)cc12

MIC-UNK-eb20c3e1-2
0.547

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

ALP-POS-c3a90b22-5
0.530

View
NC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-2
0.525

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

EDJ-MED-33064c06-12
0.525

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

VLA-UNK-8e615992-1
0.521

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

VLA-UNK-61877630-4
0.521

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

JOH-MSK-4bb3d434-1
0.517

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

VLA-UNK-61877630-5
0.517

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

VLA-UNK-8e615992-2
0.517

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

EDJ-MED-015fb6b4-1
0.513

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

EDJ-MED-4cb9dd84-1
0.508

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

EDJ-MED-33064c06-3
0.508

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-2
0.504

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-b6c6ee2b-6
0.504

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(F)CC1

EDJ-MED-3af0740c-1
0.504

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

EDJ-MED-33064c06-1
0.504

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

LUO-POS-868e8996-5
0.500

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

LUO-POS-868e8996-6
0.500

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-8c3e556a-2
0.500

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

ALP-POS-e266d783-1
0.500

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

EDJ-MED-43f8f7d6-5
0.500

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-1
0.500

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

MAT-POS-853c0ffa-2
0.500

View
CN(C)C1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-5
0.500

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

EDJ-MED-33064c06-18
0.500

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-8c3e556a-1
0.500

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-3
0.500

View
CN1CC(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)C1

EDJ-MED-33064c06-6
0.496

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

ALP-POS-c3a90b22-11
0.496

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-38eb6498-6
0.496

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(O)CC1

EDJ-MED-33064c06-8
0.496

View
COC(=O)CN1CC2(CN(c3cncc4ccccc34)C(=O)N2)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-4
0.496

View
C#CC1(C(=O)Nc2cncc3ccccc23)CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21

PET-UNK-7955f415-4
0.496

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21

PET-UNK-7955f415-2
0.496

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1COC1

ALP-POS-c3a90b22-12
0.492

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1COC1

EDJ-MED-33064c06-9
0.492

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

VLA-UNK-8e615992-5
0.492

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

VLA-UNK-61877630-6
0.492

View
N#CC1(NC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-15
0.492

View
Cn1cncc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-2
0.492

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

JOH-MSK-4bb3d434-5
0.492

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

JOH-MSK-4bb3d434-3
0.492

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

PET-UNK-7955f415-1
0.492

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

PET-UNK-7955f415-3
0.492

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(O)CCC1

EDJ-MED-33064c06-14
0.488

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

ALP-POS-afe0272e-2
0.487

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(Cl)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-4
0.487

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(CO)CC1

EDJ-MED-33064c06-10
0.484

View
Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-3
0.484

View
Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-7
0.484

View
CNC(=O)C1(N2CC3(C=CN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-fd8ed875-4
0.483

View
N#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-2
0.483

View
C#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-3
0.483

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

PET-UNK-aa57768f-8
0.483

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

PET-UNK-aa57768f-9
0.483

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CS(=O)(=O)C1

EDJ-MED-33064c06-4
0.480

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

EDJ-MED-33064c06-17
0.480

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

PET-UNK-77d5678a-6
0.479

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

JOH-MSK-4bb3d434-2
0.479

View
COC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

12_-111-3e02a1cd-2
0.479

View
COC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-77d5678a-3
0.479

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

VLA-UNK-8e615992-3
0.479

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

VLA-UNK-61877630-3
0.475

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

VLA-UNK-8e615992-4
0.475

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NCC1(F)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-3af0740c-5
0.473

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

EDJ-MED-40e596c8-4
0.472

View
CNC(=O)C1(N2CC3(N=CN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-fd8ed875-2
0.472

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(OC)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-ddfe83c6-1
0.472

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Fri, 03 Dec 2021 16:24:14 +0000