NPASS drugs

Drug Information

Drug ID:	NPD6237
Drug Name:
Molecular Formula:	C25H27F2N4O8P
Canonical SMILES:	O=C([C@@H](NP(=O)(Oc1ccccc1)OC[C@H]1O[C@H](C([C@H]1O)(F)F)n1ccc(=N)nc1O)C)OCc1ccccc1
Standard InCHI:	InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21-,23+,40?/m0/s1
Standard InCHIKey:	NHTKGYOMICWFQZ-BSMFTPRPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6237

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	143
0.1-0.2	923
0.2-0.3	4366
0.3-0.4	8584
0.4-0.5	11674
0.5-0.6	4909
0.6-0.7	290
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7059	NPC478005
Remote Similarity	0.6968	NPC248670
Remote Similarity	0.6931	NPC471165
Remote Similarity	0.6923	NPC94862
Remote Similarity	0.6854	NPC478007
Remote Similarity	0.6791	NPC478008
Remote Similarity	0.6789	NPC273755
Remote Similarity	0.6782	NPC477550
Remote Similarity	0.6782	NPC477552
Remote Similarity	0.6768	NPC240130
Remote Similarity	0.6768	NPC61332
Remote Similarity	0.6753	NPC473404
Remote Similarity	0.675	NPC302715
Remote Similarity	0.6736	NPC269750
Remote Similarity	0.6736	NPC194671
Remote Similarity	0.672	NPC280022
Remote Similarity	0.6719	NPC50016
Remote Similarity	0.6716	NPC477551
Remote Similarity	0.6705	NPC197921
Remote Similarity	0.6702	NPC254700
Remote Similarity	0.6667	NPC26108
Remote Similarity	0.6667	NPC168861
Remote Similarity	0.6667	NPC91953
Remote Similarity	0.6667	NPC469360
Remote Similarity	0.6649	NPC89831
Remote Similarity	0.6649	NPC45037
Remote Similarity	0.6648	NPC214988
Remote Similarity	0.6633	NPC102959
Remote Similarity	0.6629	NPC204546
Remote Similarity	0.6615	NPC306804
Remote Similarity	0.6615	NPC170302
Remote Similarity	0.6615	NPC475564
Remote Similarity	0.6615	NPC475409
Remote Similarity	0.66	NPC60516
Remote Similarity	0.6599	NPC471050
Remote Similarity	0.6599	NPC471048
Remote Similarity	0.6599	NPC471049
Remote Similarity	0.6597	NPC46009
Remote Similarity	0.6597	NPC475204
Remote Similarity	0.6597	NPC475123
Remote Similarity	0.658	NPC473354
Remote Similarity	0.658	NPC158277
Remote Similarity	0.658	NPC279871
Remote Similarity	0.6579	NPC294516
Remote Similarity	0.6579	NPC107938
Remote Similarity	0.6573	NPC189724
Remote Similarity	0.6573	NPC212850
Remote Similarity	0.6573	NPC83289
Remote Similarity	0.6564	NPC119652
Remote Similarity	0.6564	NPC97526
Remote Similarity	0.6561	NPC63931
Remote Similarity	0.6559	NPC56635
Remote Similarity	0.6554	NPC48202
Remote Similarity	0.6552	NPC477632
Remote Similarity	0.6552	NPC477638
Remote Similarity	0.6538	NPC245974
Remote Similarity	0.6534	NPC6570
Remote Similarity	0.6528	NPC137627
Remote Similarity	0.6519	NPC247298
Remote Similarity	0.6515	NPC294951
Remote Similarity	0.6513	NPC473546
Remote Similarity	0.6512	NPC311753
Remote Similarity	0.651	NPC40234
Remote Similarity	0.6495	NPC476227
Remote Similarity	0.6477	NPC230611
Remote Similarity	0.6473	NPC476661
Remote Similarity	0.6473	NPC473450
Remote Similarity	0.6456	NPC323662
Remote Similarity	0.6448	NPC132771
Remote Similarity	0.6442	NPC476662
Remote Similarity	0.6436	NPC244336
Remote Similarity	0.6425	NPC198254
Remote Similarity	0.6425	NPC276506
Remote Similarity	0.6425	NPC274198
Remote Similarity	0.6422	NPC328763
Remote Similarity	0.6422	NPC314083
Remote Similarity	0.642	NPC267237
Remote Similarity	0.6414	NPC476321
Remote Similarity	0.641	NPC473402
Remote Similarity	0.641	NPC159767
Remote Similarity	0.641	NPC155506
Remote Similarity	0.641	NPC17698
Remote Similarity	0.6404	NPC473407
Remote Similarity	0.6404	NPC473378
Remote Similarity	0.6402	NPC469243
Remote Similarity	0.6402	NPC475544
Remote Similarity	0.64	NPC315542
Remote Similarity	0.64	NPC326966
Remote Similarity	0.6398	NPC476742
Remote Similarity	0.6393	NPC313414
Remote Similarity	0.6387	NPC223207
Remote Similarity	0.6383	NPC212699
Remote Similarity	0.6383	NPC207675
Remote Similarity	0.6382	NPC471526
Remote Similarity	0.6378	NPC196243
Remote Similarity	0.6374	NPC476260
Remote Similarity	0.6374	NPC178466
Remote Similarity	0.6374	NPC63628
Remote Similarity	0.6374	NPC476241
Remote Similarity	0.6368	NPC219350
Remote Similarity	0.6368	NPC194699
Remote Similarity	0.6364	NPC476741
Remote Similarity	0.6364	NPC476268
Remote Similarity	0.6364	NPC471953
Remote Similarity	0.6364	NPC274732
Remote Similarity	0.6359	NPC475532
Remote Similarity	0.6355	NPC473305
Remote Similarity	0.6355	NPC163961
Remote Similarity	0.6354	NPC304074
Remote Similarity	0.6354	NPC290755
Remote Similarity	0.6354	NPC61004
Remote Similarity	0.6354	NPC471771
Remote Similarity	0.634	NPC329717
Remote Similarity	0.634	NPC196091
Remote Similarity	0.6337	NPC476125
Remote Similarity	0.6337	NPC476179
Remote Similarity	0.6331	NPC476183
Remote Similarity	0.6327	NPC474953
Remote Similarity	0.6327	NPC165285
Remote Similarity	0.6324	NPC7817
Remote Similarity	0.6324	NPC473491
Remote Similarity	0.6324	NPC476743
Remote Similarity	0.6324	NPC475168
Remote Similarity	0.6318	NPC299806
Remote Similarity	0.6316	NPC114806
Remote Similarity	0.6316	NPC469443
Remote Similarity	0.631	NPC470902
Remote Similarity	0.6307	NPC45191
Remote Similarity	0.6302	NPC472923
Remote Similarity	0.6294	NPC476184
Remote Similarity	0.6294	NPC476281
Remote Similarity	0.6293	NPC477631
Remote Similarity	0.629	NPC476744
Remote Similarity	0.6286	NPC472329
Remote Similarity	0.6286	NPC325651
Remote Similarity	0.6286	NPC472330
Remote Similarity	0.628	NPC329295
Remote Similarity	0.6277	NPC473580
Remote Similarity	0.6277	NPC244509
Remote Similarity	0.6275	NPC477636
Remote Similarity	0.6271	NPC97870
Remote Similarity	0.6271	NPC247018
Remote Similarity	0.6271	NPC307123
Remote Similarity	0.6263	NPC1390
Remote Similarity	0.6263	NPC24617
Remote Similarity	0.6263	NPC62104
Remote Similarity	0.6257	NPC64205
Remote Similarity	0.6256	NPC471568
Remote Similarity	0.6256	NPC96275
Remote Similarity	0.6256	NPC473693
Remote Similarity	0.625	NPC22014
Remote Similarity	0.625	NPC469442
Remote Similarity	0.625	NPC311658
Remote Similarity	0.625	NPC326333
Remote Similarity	0.625	NPC477637
Remote Similarity	0.625	NPC277306
Remote Similarity	0.6244	NPC248822
Remote Similarity	0.6244	NPC477462
Remote Similarity	0.6238	NPC474650
Remote Similarity	0.6237	NPC328649
Remote Similarity	0.623	NPC106183
Remote Similarity	0.6224	NPC328494
Remote Similarity	0.6222	NPC77992
Remote Similarity	0.6221	NPC476278
Remote Similarity	0.6205	NPC186617
Remote Similarity	0.6205	NPC129486
Remote Similarity	0.6203	NPC300443
Remote Similarity	0.6202	NPC477639
Remote Similarity	0.62	NPC153554
Remote Similarity	0.6195	NPC51047
Remote Similarity	0.6193	NPC326027
Remote Similarity	0.6193	NPC25539
Remote Similarity	0.619	NPC123011
Remote Similarity	0.619	NPC256689
Remote Similarity	0.6188	NPC474607
Remote Similarity	0.618	NPC470392
Remote Similarity	0.6175	NPC326241
Remote Similarity	0.617	NPC182119
Remote Similarity	0.617	NPC122590
Remote Similarity	0.617	NPC473341
Remote Similarity	0.6166	NPC471051
Remote Similarity	0.6166	NPC471053
Remote Similarity	0.6166	NPC471052
Remote Similarity	0.6163	NPC474862
Remote Similarity	0.6161	NPC242728
Remote Similarity	0.6154	NPC209463
Remote Similarity	0.6151	NPC314882
Remote Similarity	0.615	NPC475421
Remote Similarity	0.6146	NPC471527
Remote Similarity	0.6141	NPC266741
Remote Similarity	0.614	NPC220060
Remote Similarity	0.6139	NPC314213
Remote Similarity	0.6139	NPC475794
Remote Similarity	0.6138	NPC13397
Remote Similarity	0.6134	NPC217804
Remote Similarity	0.6134	NPC22883
Remote Similarity	0.6134	NPC5719
Remote Similarity	0.6134	NPC210377
Remote Similarity	0.6132	NPC214368
Remote Similarity	0.6129	NPC9373

Drug Structure

NPD6237 OpenBabel08211709092D 44 47 0 0 1 0 0 0 0 0999 V2000 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4659 3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7433 2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 0.2615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -0.5475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 3.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 3.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 3.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.1885 3.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -1.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 1 1 1 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 18 39 1 0 0 0 0 19 15 1 1 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 32 1 1 0 0 0 22 33 2 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 1 0 0 0 23 38 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 28 41 1 0 0 0 0 30 40 1 0 0 0 0 30 42 1 0 0 0 0 32 43 1 0 0 0 0 34 44 1 0 0 0 0 35 40 2 0 0 0 0 37 40 1 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018002
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73755261
ChEBI
CAS Number

Drug Properties

Molecular Weight	580.15
ALogP	-1.7534
MLogP	2.56
XLogP	5.382
HDA	11
HBD	4
Rotatable Bonds	17
TPSA	172.81
RO5 Violation	3