Molecule: ASH-IND-65ab4b99-13

ASH-IND-65ab4b99-13 View Submission

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

Check Availability on Manifold

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](C2=CC(=O)NC2=O)[C@H]1c1n[nH]c(Cc2coc(-c3ccccc3)n2)n1`
MW:	686.03
Fraction sp3:	0.27
HBA:	14
HBD:	6
Rotatable Bonds:	12
TPSA:	306.61
cLogP:	0.97
Covalent Warhead:	✗
Covalent Fragment:	✗

gte_2_free_phos

phosphor

phthalimide

Acid anhydrides and analogues

Activated double bonds (2)

Phosphoric anhydrides

alkyl esters of S or P

S/PO3 groups

di/triphosphate

vinyl michael acceptor1

Phosphoric acid

Phosphoric ester

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
0.422

View

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
0.403

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
0.373

View

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
0.360

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
0.283

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
0.282

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
0.280

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
0.277

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
0.265

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
0.249

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
0.241

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
0.236

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
0.222

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
0.219

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
0.212

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
0.212

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
0.209

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
0.203

View

CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.196

View

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

MAR-TRE-14ce9fd6-73
0.195

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
0.195

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
0.193

View

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

LUK-THE-533040b5-1
0.193

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
0.190

View

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

LUK-UNK-3fbaf2c5-1
0.190

View

MAR-TRE-14ce9fd6-34
0.188

View

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

VIK-UNK-2b2cc3cc-1
0.187

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
0.187

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
0.184

View

RAJ-NOV-842d5654-2
0.179

View

KOV-VNK-5e1a909f-51
0.178

View

O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1

COM-UCB-1ef4e90e-22
0.177

View

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

KOV-VNK-5e1a909f-8
0.175

View

C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.171

View

Cc1c(C#N)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-34
0.171

View

IND-SYN-8bc6954a-1
0.171

View

RAJ-NOV-842d5654-3
0.169

View

MAR-TRE-8a25d817-31
0.168

View

MAT-POS-ea426761-46
0.168

View

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

MAR-UCB-195bc32d-51
0.167

View

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

CLI-TLC-2cc8a57a-1
0.165

View

N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.165

View

N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.165

View

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

KOV-VNK-5e1a909f-22
0.165

View

MAT-POS-b5746674-118
0.164

View

MAR-TRE-14ce9fd6-41
0.163

View

PET-SGC-cb62ec31-1
0.163

View

CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.163

View

CCC(C)C(C)C(=O)NC1(C2CCCN2C(=O)c2coc(C#N)c2)CC1

UNK-CYC-68f84b31-22
0.162

View

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

MAR-TRE-14ce9fd6-48
0.162

View

O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccc(F)cc2)CC1

KOV-VNK-5e1a909f-45
0.160

View

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

LEE-CAM-7ab9b158-4
0.160

View

O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.160

View

CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-0d6841fa-3
0.160

View

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

AAR-UNI-c25c2f1e-77
0.159

View

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

KOV-VNK-5e1a909f-37
0.159

View

MAK-UNK-30aad1f1-4
0.159

View

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

KOV-VNK-5e1a909f-23
0.158

View

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

KOV-VNK-5e1a909f-13
0.158

View

CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1

UNK-CYC-68f84b31-88
0.158

View

N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-3
0.158

View

MAK-UNK-30aad1f1-17
0.158

View

C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.158

View

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

PET-UNK-2337ec19-1
0.158

View

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

PET-UNK-2337ec19-3
0.158

View

$COC(=O)/C=C1\SC(c2ccccc2)=NC1=O$

MAT-POS-ea426761-7
0.157

View

Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-23
0.157

View

KRI-MAR-d2e3ef86-9
0.157

View

N#Cc1ccc(NCCOc2nc(NCN3CCN(C(=O)CCl)CC3)ccc2C#N)nc1

MAK-UNK-af83ef51-32
0.157

View

O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.157

View

COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.156

View

COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-3
0.156

View

MAR-TRE-a3327163-93
0.156

View

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

TAT-ENA-80bfd3e5-26
0.155

View

N#CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-5
0.155

View

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

ERI-UCB-ce40166b-9
0.155

View

MAR-TRE-14ce9fd6-13
0.154

View

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

MAR-TRE-36bf7dba-61
0.154

View

CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.154

View

Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27
0.154

View

N#CC1(C(=O)O)CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-50
0.154

View

O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.153

View

C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.153

View

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

MAK-UNK-194150d3-9
0.153

View

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

MAR-TRE-36bf7dba-77
0.153

View

MAR-TRE-14ce9fd6-8
0.153

View

MAR-TRE-1c920f6f-73
0.153

View

Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3ccc4c(c3)C(=O)NC4=O)cc12

COM-UCB-1ef4e90e-2
0.153

View

Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.153

View

MAR-TRE-8a25d817-75
0.153

View

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cn[nH]c34)C2)CC1

MAT-POS-bfd29aac-2
0.152

View

O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.152

View

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4cn[nH]c34)C2)CC1

PET-UNK-19e211a9-2
0.152

View

CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.152

View

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

DRA-CSI-3ab97369-8
0.152

View

O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1F

MAR-TRE-36bf7dba-13
0.152

View

O=C(Nc1nn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-19
0.152

View

VLA-UCB-50c39ae8-12
0.152

View

N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.152

View

MAR-TRE-a3327163-74
0.152

View

Discussion:

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

Molecule Details

ASH-IND-65ab4b99-13 View Submission

Alerts 12

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: