Molecule: MAR-UCB-195bc32d-51

MAR-UCB-195bc32d-51 View Submission

Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

Check Availability on Manifold

Molecular Properties
SMILES:	`Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O`
MW:	344.08
Fraction sp3:	0.46
HBA:	7
HBD:	4
Rotatable Bonds:	4
TPSA:	134.27
cLogP:	0.07
Covalent Warhead:	✗
Covalent Fragment:	✗

phosphor

alkyl esters of S or P

S/PO3 groups

Phosphoric acid

Phosphoric ester

NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.296

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CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O

MAT-POS-932d1078-7
0.290

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.280

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MAR-TRE-85681e92-14
0.280

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O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F

MAR-TRE-36bf7dba-61
0.260

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O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.258

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MAR-TRE-ebcc4ad6-4
0.258

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MAR-TRE-85681e92-32
0.258

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O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1

JUR-SOU-0920801e-3
0.255

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.250

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N#C[C@@H]1[C@H](O)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@H]1CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O

ASH-IND-65ab4b99-2
0.248

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.248

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Cn1ccn(-c2ccn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-3
0.247

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Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-7
0.245

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N#C[C@H]1[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H]1n1ccc2cc(-c3ccccc3)ccc21

ASH-IND-65ab4b99-7
0.243

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1

MAR-TRE-85681e92-21
0.242

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O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1

MAR-TRE-fffca54f-53
0.241

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.240

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MAR-TRE-85681e92-17
0.232

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.232

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.229

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MAR-TRE-ebcc4ad6-11
0.229

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KEI-TRE-fa9ada3e-17
0.229

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CC(NP(=O)(O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)C(=O)OCC(c1ccccc1)c1ccccc1

LUK-THE-533040b5-1
0.227

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.225

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.225

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N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.224

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.223

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N=c1ccn2c(n1)OC1C(O)C(COc3csc(CCl)n3)OC12

MAR-TRE-36bf7dba-17
0.222

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MAR-TRE-ebcc4ad6-28
0.222

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MAR-TRE-ebcc4ad6-10
0.222

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Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-85
0.219

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CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

VIK-UNK-2b2cc3cc-1
0.218

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CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1

MAT-POS-932d1078-6
0.218

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N#C[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)[C@H]1C#N

ASH-IND-65ab4b99-8
0.217

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MAR-TRE-85681e92-16
0.216

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MAR-TRE-85681e92-44
0.216

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Cn1ccn(-c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-77
0.215

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N#C[C@@H]1[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)C1(F)F

ASH-IND-65ab4b99-1
0.210

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RAF-POL-b61b4b25-9
0.209

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MAT-POS-b5746674-75
0.208

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CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSO

SHA-THE-408e7524-20
0.207

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Cc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1

HOL-KAN-2ecfe6d5-1
0.207

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Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-58
0.205

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CC(=O)OCC(COC(C)=O)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

LUK-UNK-e7d6e252-1
0.204

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Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-16
0.204

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-3
0.204

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.204

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.204

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.202

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MAR-TRE-ebcc4ad6-16
0.202

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C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-19
0.201

View

O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl

MAR-TRE-36bf7dba-77
0.200

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PET-SGC-cb62ec31-1
0.198

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CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

SHA-THE-408e7524-18
0.197

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Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.196

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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F

MAR-TRE-fffca54f-15
0.196

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O=c1[nH]c(C2CCCCC2)nc2c1ncn2C1OC(CNCCc2ccccc2)C(O)C1F

MAK-UNK-194150d3-9
0.195

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CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

SHA-THE-408e7524-21
0.195

View

CCCCCCCCCCCOC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1

LUK-UNK-3fbaf2c5-1
0.194

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Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1

MAT-POS-b5746674-70
0.194

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MAR-TRE-0fda4e82-44
0.194

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Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-41
0.194

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Cc1ccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c(C)c1

MAT-POS-b5746674-113
0.193

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MAR-TRE-85681e92-50
0.192

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Cn1ccn(-c2ccn(C3CC(O)C(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-19
0.192

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CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-13
0.192

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MAN-SYN-45e45961-8
0.189

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COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.189

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EDJ-MED-b24713dc-3
0.188

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JAN-GHE-f4ca5a00-7
0.188

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CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O

SHA-THE-408e7524-1
0.187

View

Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.185

View

C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12

MAK-UNK-0d6072ac-29
0.184

View

CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-8
0.183

View

COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-5e7d1b3e-68
0.183

View

MAT-POS-ea426761-10
0.183

View

LON-WEI-4d77710c-68
0.183

View

MAR-TRE-f5c2d31c-88
0.183

View

Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.183

View

CHE-IND-e4c3c928-1
0.182

View

JAN-GHE-f4ca5a00-6
0.182

View

C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.182

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Cn1ccn(-c2ncnc3c2nc(Br)n3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-81
0.182

View

Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-5
0.181

View

Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-42
0.181

View

Cc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-83
0.181

View

MAT-POS-3b92565d-11
0.181

View

Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.180

View

Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.180

View

ALV-UNI-7ff1a6f9-3
0.179

View

MAK-UNK-af83ef51-12
0.179

View

C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.179

View

Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.178

View

LOR-NOR-30067bb9-2
0.178

View

MAR-TRE-ebcc4ad6-22
0.178

View

MAR-UNI-9d4da90d-5
0.178

View

Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.178

View

CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.178

View

MAR-TRE-c317dd82-65
0.178

View

Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000

Molecule Details

MAR-UCB-195bc32d-51 View Submission

Alerts 5

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: