Molecule Details

ALP-POS-9c80c481-1 View Submission
CNC(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
MW: 439.13
Fraction sp3: 0.26
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 89.55
cLogP: 3.31
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 1.82484779688296
Order Status
Shipped: 2021-03-24

Long aliphatic chain

CN(C)C(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-fc9ede84-1
0.833

View
CCOCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-12
0.828

View
COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-11
0.796

View
O=C(COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncc[nH]1

LEE-CAM-7ab9b158-3
0.779

View
O=C(Nc1cncc2ccccc12)[C@]1(COC[C@@H](F)CO)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-5
0.778

View
O=C(Nc1cncc2ccccc12)[C@]1(COCC2(CO)COC2)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-2
0.770

View
Cn1cnnc1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-60df06f3-1
0.762

View
O=C(Nc1cncc2ccccc12)[C@]1(COC[C@H](O)CF)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-4
0.760

View
CNS(=O)(=O)CCOC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-00143744-2
0.757

View
O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-10
0.748

View
O=C(Nc1cncc2ccccc12)[C@]1(COCC2=NCCO2)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-3
0.738

View
O=C(Nc1cncc2ccccc12)C1(COc2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-13
0.737

View
CNC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-6
0.732

View
CNC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-2
0.732

View
CNC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-5
0.732

View
Cn1nnnc1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-00143744-1
0.729

View
CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-2
0.726

View
CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-2
0.726

View
O=C(Nc1cncc2ccccc12)[C@]1(CO)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-2
0.723

View
O=C(Nc1cncc2ccccc12)C1(CO)CCOc2ccc(Cl)cc21

MAT-POS-9db1e783-2
0.723

View
O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-12
0.720

View
CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-3
0.711

View
CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-3
0.711

View
O=C1CC[C@H](COC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-fcba3f31-9
0.704

View
O=C(Nc1cncc2ccccc12)C1(CCO)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-3
0.701

View
O=C(Nc1cncc2ccccc12)[C@]1(CCO)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-3
0.701

View
O=C(Nc1cncc2ccccc12)[C@]1(COC[C@@H]2C[C@H](CO)CO2)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-11
0.700

View
CNC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-12
0.700

View
NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2bb0cf2b-1
0.698

View
NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-1
0.698

View
NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-1
0.698

View
NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-5
0.698

View
O=C1NCC[C@@H]1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-6
0.697

View
O=C1OCC[C@@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-8
0.695

View
COCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-2
0.690

View
COC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-5
0.690

View
CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-1
0.687

View
CCS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-2
0.687

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.684

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.684

View
NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-6
0.684

View
O=C(O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-10
0.684

View
O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-3
0.684

View
O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-9
0.684

View
CNS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-5
0.683

View
CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-8
0.680

View
O=C(Nc1cncc2ccccc12)[C@]1(CCCO)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-8
0.680

View
O=C(Nc1cncc2ccccc12)C1(CN2CCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-4
0.680

View
CS(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-4
0.680

View
CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-9
0.680

View
CCCNC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-2
0.680

View
O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-13
0.677

View
COC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-6
0.676

View
O=C1NCC[C@@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-7
0.676

View
CN(C)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-1
0.673

View
CN(C)C(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-3
0.673

View
CN(C)C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-4
0.673

View
CC(C)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-2
0.673

View
CN(C)C1COCC1OCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

LEE-CAM-7ab9b158-1
0.673

View
COCCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-1
0.670

View
O=C(Nc1cncc2ccccc12)C1(CCC2CC2)CCOc2ccc(Cl)cc21

ALP-POS-477dc5b7-3
0.667

View
O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-3
0.667

View
CCOC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-4
0.663

View
COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-3
0.663

View
COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-1
0.663

View
COC(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-10
0.663

View
NS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-6
0.663

View
NCCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-7
0.663

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)(F)F

JAG-UCB-706446eb-1
0.660

View
CN(C)S(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-7
0.660

View
Cc1noc(COCC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1

ALP-UNI-0676e700-4
0.658

View
CCOC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-7
0.657

View
CN1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-2
0.657

View
CN(C)CC(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-1
0.657

View
CN(C)CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-70ae9412-2
0.657

View
CN(C)CC(=O)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-4
0.657

View
CNC(=O)C1(CC(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-78e1d523-2
0.657

View
CN(C)S(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-5
0.654

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)CCO)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-8
0.654

View
O=C(Nc1cncc2ccccc12)C1(CN2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-11
0.654

View
O=C1NCCC[C@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-fcba3f31-1
0.652

View
O=C(O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-11
0.650

View
C=CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-8
0.650

View
CS(=O)(=O)NCCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-13
0.648

View
CN(C)C(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-13
0.648

View
COCCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-8c98ee63-1
0.645

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-3
0.642

View
CS(=O)(=O)CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-7
0.642

View
CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-18
0.642

View
O=C(Nc1cncc2ccccc12)C1(CNCC2(CO)CCC2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-3
0.642

View
O=C(Nc1cncc2ccccc12)C1(CN2CCOCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-5
0.638

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1

EDJ-MED-40433386-4
0.636

View
O=C(Nc1cncc2ccccc12)C1(COCc2nc3c(c(=O)[nH]2)COCC3)CCOc2ccc(Cl)cc21

LEE-CAM-7ab9b158-2
0.633

View
O=C1CCC2CN1CC(COCC1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)O2

LEE-CAM-7ab9b158-4
0.633

View
NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDJ-MED-40433386-10
0.632

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

DAR-DIA-ecdbc7dd-16
0.632

View
O=C(Nc1cncc2ccccc12)C1(CNc2ccn[nH]2)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-2
0.630

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn[nH]1

JAG-UCB-706446eb-6
0.627

View
O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-13
0.624

View
O=C(Nc1cncc2ccccc12)C1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-9
0.624

View

Discussion:

Contributor: Alpha Lee, PostEra - Mon, 22 Mar 2021 17:06:13 +0000