Molecule Details

PET-UNK-4c71d490-8 View Submission
CNC(=O)C1(N2CC3(CCC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
Molecular Properties
SMILES:
CNC(=O)C1(N2CC3(CCC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
MW: 502.14
Fraction sp3: 0.3
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 99.68
cLogP: 3.21
Covalent Warhead: ✗
Covalent Fragment: ✗

phthalimide

Glutarimides

cycloheximide

CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-976a33d5-1

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

EDJ-MED-8bb691af-8

View
O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18

View
O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-12

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

ALP-POS-133e7cd9-1

View

CNC(=O)C1(N2C[C@]3(CCC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-4c71d490-4
1.000

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

LUO-POS-e1dab717-2
0.724

View
CNC(=O)C1(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

MAT-POS-e48723dc-1
0.724

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

EDJ-MED-976a33d5-1
0.724

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

MAT-POS-576f7758-2
0.724

View
CNC(=O)C1(N2C[C@@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

MAT-POS-e48723dc-2
0.724

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

PET-UNK-4c71d490-3
0.717

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

PET-UNK-4c71d490-7
0.717

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

PET-UNK-4c71d490-6
0.706

View
CNC(=O)C1(N2C[C@]3(CNC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-4c71d490-2
0.706

View
CNC(=O)C1(N2C[C@]3(CCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-3
0.688

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

LUO-POS-e1dab717-14
0.688

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

PET-UNK-14142a25-12
0.688

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCC1

EDJ-MED-98c0a822-3
0.679

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCC1

ALP-POS-c3a90b22-1
0.679

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

EDJ-MED-fed7ac0b-2
0.658

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCOCC1

EDJ-MED-33064c06-11
0.643

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCOCC1

ALP-POS-c3a90b22-9
0.643

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1

EDJ-MED-33064c06-13
0.623

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1

ALP-POS-c3a90b22-3
0.623

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1

EDJ-MED-98c0a822-4
0.623

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(Cl)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-4
0.622

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

PET-UNK-eeb64427-1
0.607

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

PET-UNK-eeb64427-4
0.607

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-dbcb2afb-1
0.603

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OC)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-6
0.598

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

EDJ-MED-fd8ed875-4
0.598

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-b6c6ee2b-7
0.586

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OC(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-5cd3920d-3
0.585

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1C1(C(=O)NCC2CC2)CC1

EDJ-MED-59d5ca70-1
0.580

View
CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CC3(F)F)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-7e491f08-2
0.574

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-5cd3920d-4
0.571

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

LUO-POS-868e8996-8
0.570

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

MAT-POS-1bed62cf-2
0.570

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

LUO-POS-868e8996-7
0.570

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

EDJ-MED-fd8ed875-2
0.569

View
CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-18
0.564

View
CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-9
0.564

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

EDJ-MED-fd8ed875-6
0.555

View
CNCCOc1ccc2cncc(N3CCC4(CN(C5(C(=O)NC)CC5)C(=O)c5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-4138fde9-5
0.552

View
CNC(=O)C1(N2C[C@]3(OCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-5
0.550

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

PET-UNK-14142a25-14
0.550

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=N)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-7d88f880-2
0.549

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-8
0.547

View
CNC(=O)C1(N2C[C@]3(NCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-7
0.545

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

PET-UNK-14142a25-16
0.545

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-10
0.541

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-7
0.541

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-976a33d5-2
0.541

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

PET-UNK-77d5678a-3
0.538

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

12_-111-3e02a1cd-2
0.538

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

JOH-MSK-4bb3d434-2
0.538

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

PET-UNK-77d5678a-6
0.538

View
O=C1CCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-3
0.527

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-1
0.527

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-5
0.527

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

PET-UNK-14142a25-1
0.522

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

LUO-POS-9931618f-1
0.522

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

LUO-POS-9931618f-2
0.522

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

PET-UNK-14142a25-10
0.522

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

EDJ-MED-8bb691af-8
0.522

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

MIK-ENA-37e0b697-1
0.522

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

MIK-ENA-794411b8-1
0.522

View
CNC(=O)C1(N2CC3(CCN(c4cncc5c4CCCC5)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-d4864bdc-2
0.521

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCC(F)(F)CC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-4
0.515

View
O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.514

View
O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6
0.513

View
O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-3
0.513

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

PET-UNK-4c71d490-1
0.512

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

PET-UNK-4c71d490-5
0.512

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-2
0.511

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-4138fde9-6
0.507

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCS(=O)(=O)CC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-3
0.504

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

ALP-POS-c3a90b22-5
0.500

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-1
0.496

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-143b31ee-4
0.496

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

PET-UNK-626a1084-1
0.496

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

PET-UNK-626a1084-4
0.496

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

PET-UNK-626a1084-2
0.496

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

PET-UNK-626a1084-3
0.496

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

PET-UNK-14142a25-11
0.492

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

PET-UNK-14142a25-2
0.492

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-2
0.488

View
O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-4
0.488

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

JOH-MSK-4bb3d434-1
0.487

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

MIC-UNK-eb20c3e1-2
0.480

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

MAT-POS-1bed62cf-3
0.479

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

JOH-MSK-1f2dff76-1
0.479

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

JOH-MSK-1f2dff76-2
0.479

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

JOH-MSK-4bb3d434-3
0.475

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

EDJ-MED-33064c06-5
0.472

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

EDJ-MED-fed7ac0b-1
0.472

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

EDJ-MED-33064c06-3
0.468

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-77d5678a-2
0.468

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

12_-111-3e02a1cd-1
0.468

View
O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-77d5678a-5
0.468

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

EDJ-MED-3af0740c-1
0.464

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

EDJ-MED-33064c06-1
0.464

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)Cc1ccc(Cl)cc12

EDJ-MED-24007d8a-2
0.464

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

EDJ-MED-976a33d5-3
0.463

View

Discussion:

Contributor: Peter Kenny - Sun, 14 Nov 2021 21:43:51 +0000