Submission Details

Molecule(s):
NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1

NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2

NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3

NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4

CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-5

CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6

CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

DUN-NEW-f8ce3686-7

CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8

CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9

CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
Duplicate of:
ELE-IMP-dfb36048-2

CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11

CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13

CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

DUN-NEW-f8ce3686-14

CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15

O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16

O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

3-aminopyridine-like Check Availability on Manifold View
Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-17

Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

3-aminopyridine-like Check Availability on Manifold View
Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-18

Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

3-aminopyridine-like Check Availability on Manifold View
Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21

DUN-NEW-f8ce3686-19

Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21

3-aminopyridine-like Check Availability on Manifold View
CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

DUN-NEW-f8ce3686-20

CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

3-aminopyridine-like Check Availability on Manifold View
CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21

CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22

CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

piperazine-chloroacetamide Assayed Check Availability on Manifold View
O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23

O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24

CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

piperazine-chloroacetamide Assayed Check Availability on Manifold View
CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25

CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1


Design Rationale:

Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account)

Inspired By:
Discussion: