Molecule Details

ASH-IND-65ab4b99-1 View Submission
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
Molecular Properties
SMILES:
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
MW: 594.02
Fraction sp3: 0.25
HBA: 9
HBD: 4
Rotatable Bonds: 9
TPSA: 197.77
cLogP: 4.32
Covalent Warhead: ✗
Covalent Fragment: ✗

gte_2_free_phos

phosphor

Acid anhydrides and analogues

Phosphoric anhydrides

alkyl esters of S or P

S/PO3 groups

di/triphosphate

Phosphoric acid

Phosphoric ester

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
0.624

View
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
0.618

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

ASH-IND-65ab4b99-14
0.607

View
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
0.606

View
C#C[C@]1(F)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c2cc3c(N)cccc3o2)[C@H]1C#N

ASH-IND-65ab4b99-10
0.485

View
C[C@]1(O)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c2cc3ccc(F)c(O)c3[nH]2)[C@H]1C#N

ASH-IND-65ab4b99-11
0.470

View
C[C@]1(F)[C@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@](C#N)(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1c1n[nH]c([C@@H]2[C@H]3CCC[C@H]32)n1

ASH-IND-65ab4b99-16
0.463

View
C#C[C@]1(F)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](C)(CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1c1n[nH]c([C@@H]2[C@H]3CCO[C@@H]23)n1

ASH-IND-65ab4b99-9
0.435

View
N#C[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H](C2=CC(=O)NC2=O)[C@H]1c1n[nH]c(Cc2coc(-c3ccccc3)n2)n1

ASH-IND-65ab4b99-13
0.360

View
C[C@@]1(F)/C(=C2/CC(c3nn[nH]n3)=NC2=O)O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1C#N

ASH-IND-65ab4b99-4
0.320

View
C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2ccc3ccccc3c2)[C@@](F)(C#N)[C@@H]1C#N

ASH-IND-65ab4b99-5
0.278

View
C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2cc3ccccc3[nH]2)[C@@](F)(C#N)[C@@H]1C#N

ASH-IND-65ab4b99-6
0.273

View
C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](c2cc(F)cc(C#N)n2)[C@](F)(C#C)[C@@H]1C#N

ASH-IND-65ab4b99-3
0.272

View
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

MAN-UBA-b9580c3f-1
0.255

View
Cc1cc([C@H]2O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c3cc4c5c(ccc4o3)CNCC5)[C@@H](O)[C@]2(F)C#N)cc2ccccc12

ASH-IND-65ab4b99-12
0.237

View
CN(C)C(=O)c1ccc2cc([C@]3(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c4cc5ccccc5[nH]4)[C@@](F)(C#N)[C@@H]3C#N)[nH]c2c1

ASH-IND-65ab4b99-15
0.236

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

MAR-UCB-195bc32d-51
0.210

View
O=C(Cn1nnc2c1CCNC2)N(CC1CCOC1)c1ccc(-c2ccccc2)cc1

ALP-POS-c0c213c9-8
0.197

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

VIK-UNK-2b2cc3cc-1
0.192

View
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
0.192

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

LUK-THE-533040b5-1
0.191

View
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
0.189

View
N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.189

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

MAR-TRE-fffca54f-36
0.183

View
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
0.183

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

LUK-UNK-3fbaf2c5-1
0.180

View
O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12

LYN-UNI-0d9431a4-5
0.179

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.179

View
CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.177

View
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
0.177

View
O=C(Cn1ccc(=O)[nH]c1=O)OCc1ccc(-c2ccccc2)cc1

RED-RED-10c9212c-17
0.176

View
Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1

LON-WEI-5e7d1b3e-73
0.176

View
N#CC(C(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)=C1Nc2ccccc2N1

TAT-ENA-80bfd3e5-26
0.176

View
Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1

LON-WEI-4d77710c-73
0.176

View
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
0.175

View
N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.175

View
O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.175

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-10
0.175

View
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
0.174

View
N#Cc1cccc(C(N2CC3CC2CN3C(=O)CCl)n2ccc3ccccc32)c1

DAR-DIA-3e9bbd81-13
0.174

View
N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.174

View
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
0.173

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1

ALP-POS-c59291d4-1
0.173

View
CNCc1cc(-c2ccc(-c3ccccc3)cc2C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-32
0.173

View
O=c1cc(-c2ccccc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-5
0.173

View
NC(=O)Cc1ccccc1NC(=O)COc1ccccc1-c1ccccc1

AAR-UNI-c25c2f1e-77
0.172

View
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.172

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.171

View
N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1

BAR-COM-0f94fc3d-32
0.171

View
Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-20
0.170

View
CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.169

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.169

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-6da3dcd8-10
0.169

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.168

View
N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.168

View
Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21

DAR-DIA-53551c05-2
0.168

View
N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-24
0.167

View
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
0.166

View
N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.165

View
N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.165

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-14
0.164

View
N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

ALP-POS-c56c1477-1
0.164

View
N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

BRU-THA-4b053743-1
0.164

View
COc1cccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-4
0.164

View
COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-10
0.164

View
N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.164

View
CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.164

View
Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.164

View
Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.164

View
N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.164

View
N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.164

View
N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.164

View
C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-8
0.163

View
O=C1CCCN1c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-8
0.163

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.163

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.163

View
COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.163

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4ccccc34)C2)C1

PET-UNK-6da3dcd8-7
0.162

View
N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.162

View
COc1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1F

KOV-VNK-5e1a909f-12
0.162

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCCC1

KOV-VNK-5e1a909f-37
0.162

View
C=CC(=O)N1CC(NS(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-5
0.162

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-b1ea4171-1
0.162

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-84a4f939-1
0.162

View
N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-6
0.162

View
CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.162

View
CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.162

View
c1ccc(-c2cc(Sc3nnc(-c4ccncc4)o3)n3ncnc3n2)cc1

MAT-POS-ea426761-2
0.162

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

ALP-POS-c56c1477-2
0.161

View
COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.161

View
COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-13
0.161

View
O=c1n(Cc2cccc(F)c2)nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-10
0.161

View
N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.160

View
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.160

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-2337ec19-3
0.160

View
NS(=O)(=O)c1ccc(N2CCC(N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1

WAR-XCH-b6889685-51
0.160

View
COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.160

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

MAR-TRE-4f39ef4a-3
0.160

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-2337ec19-1
0.160

View
COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-22
0.160

View

Discussion:

Contributor: Ashim Kumar Dubey, Indian Institute of Science, Bangalore - Tue, 04 May 2021 15:01:04 +0000