Molecule Details

PET-UNK-c761fc18-1 View Submission
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2ccc(Cl)cc21
MW: 372.1
Fraction sp3: 0.28
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 78.27
cLogP: 2.88
Covalent Warhead: ✗
Covalent Fragment: ✗

CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-5

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1

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

PET-UNK-29afea89-2

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12

RUB-POS-1325a9ea-12

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-1

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Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc[nH]c12

JIN-POS-6dc588a4-14

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CO[C@@]1(C(=O)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-1

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.708

View
COC1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-17
0.653

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-3
0.653

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-4
0.642

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-10
0.634

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CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-4
0.634

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCNc2ccc(Cl)cc21

PET-UNK-c761fc18-3
0.632

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-1
0.625

View
CO[C@@]1(C(=O)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-1
0.621

View
CO[C@@]1(C(=O)Nc2cnn(C)c2C(F)F)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-19
0.620

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

PET-UNK-29afea89-2
0.617

View
CO[C@@]1(C(=O)Nc2cncc3ccoc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-25
0.617

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

EDJ-MED-d08626de-2
0.617

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.617

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

EDJ-MED-d08626de-1
0.617

View
COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-1
0.615

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.611

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.611

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.611

View
COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.611

View
CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-3
0.611

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.611

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.611

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.608

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.608

View
CO[C@@]1(C(=O)Nc2cncc3cncnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-20
0.604

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-18
0.602

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COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-19
0.602

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2
0.602

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-1
0.602

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.596

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
0.592

View
COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-19
0.592

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-1
0.592

View
COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
0.592

View
COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-24589f88-1
0.592

View
COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-3
0.590

View
COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-4
0.590

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-41
0.589

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-18
0.589

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-20
0.586

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.585

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-2
0.584

View
COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-8
0.584

View
COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.583

View
CO[C@@]1(C(=O)Nc2cnn3cccc(Cl)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-16
0.583

View
CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-22
0.583

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-3
0.580

View
CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-2
0.580

View
CO[C@@]1(C(=O)Nc2cncc(C3CC3)c2Cl)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-21
0.579

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-1
0.578

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-2
0.574

View
CO[C@@]1(C(=O)Nc2cncc3oncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-2
0.573

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COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C)ccc23)CCOc2ccc(Cl)cc21

EDJ-MED-1b46f08e-1
0.573

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-3
0.571

View
CO[C@@]1(C(=O)Nc2cnn3cccc(F)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-40
0.571

View
CO[C@@]1(C(=O)Nc2cncc3c2CCN3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-29
0.571

View
CO[C@@]1(C(=O)Nc2cncn3nccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-36
0.571

View
CO[C@@]1(C(=O)Nc2cnn3cccc(CN)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-15
0.570

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-1
0.570

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-24
0.567

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-5
0.567

View
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-1
0.563

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

EDG-MED-10fcb19e-3
0.563

View
CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

EDJ-MED-6bf93aa8-1
0.563

View
COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11
0.563

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.563

View
COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.561

View
CO[C@@]1(C(=O)Nc2cncc3nccnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-2
0.561

View
CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-27
0.561

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-1
0.561

View
CO[C@@]1(C(=O)Nc2cncc3c2CN(C)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-30
0.559

View
COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-13
0.558

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NO)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-1
0.558

View
CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.556

View
CO[C@@]1(C(=O)Nc2cnn3cc(C)ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-32
0.556

View
CO[C@@]1(C(=O)Nc2cncn3cccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-34
0.556

View
CO[C@@]1(C(=O)Nc2cncc3c2CC[C@H]3N)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-14
0.556

View
CO[C@@]1(C(=O)Nc2cncc3oc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-13
0.554

View
COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-5
0.552

View
CO[C@@]1(C(=O)Nc2cnn3ccsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-23
0.551

View
CO[C@@]1(C(=O)Nc2cncc3c2C[C@@H](N)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-35
0.550

View
COC1(C(=O)Nc2cncc3c2CCCN3)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-2
0.549

View
COC1(C(=O)Nc2cnc(N)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-5
0.547

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NC(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-2
0.547

View
COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-12
0.547

View
CO[C@@]1(C(=O)Nc2cncc3c2CCS(=O)(=O)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-26
0.545

View
CO[C@@]1(C(=O)Nc2cnn3cc(N)ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-10
0.540

View
CO[C@@]1(C(=O)Nc2cncc3nncn23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-2
0.540

View
CN[C@@H]1CCc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc21

MAR-UCB-fd2e172f-18
0.539

View
CO[C@@]1(C(=O)Nc2cncc3sc(C(N)=O)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-43
0.539

View
CO[C@@]1(C(=O)Nc2cncc3c2CS(=O)(=O)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-12
0.539

View
COC1(C(=O)Nc2c[nH]c(=O)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-6
0.537

View
CO[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-6
0.535

View
CO[C@@]1(C(=O)Nc2cnn3c2CSCC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-38
0.535

View
CO[C@@]1(C(=O)Nc2cncc3sc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-28
0.534

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-3
0.532

View
CNC(=O)NS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-4
0.532

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-1
0.530

View
CO[C@@]1(C(=O)Nc2cncc3cccn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-8
0.530

View

Discussion:

Contributor: Peter Kenny - Sun, 02 May 2021 15:42:24 +0000