NPASS drugs

Drug Information

Drug ID:	NPD7560
Drug Name:
Molecular Formula:	C31H33F2N4O11P
Canonical SMILES:	[O-]C(=NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)OCC1(CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)OP(=O)(O)O)C
Standard InCHI:	InChI=1S/C31H33F2N4O11P/c1-17(38)34-13-20-14-37(30(42)47-20)19-4-5-27(24(33)10-19)46-16-31(48-49(43,44)45)6-8-35(9-7-31)26-12-25-21(11-23(26)32)28(39)22(29(40)41)15-36(25)18-2-3-18/h4-5,10-12,15,18,20H,2-3,6-9,13-14,16H2,1H3,(H,34,38)(H,40,41)(H2,43,44,45)/p-1/t20-/m0/s1
Standard InCHIKey:	MNABRWLVTSGIMU-FQEVSTJZSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7560

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	287
0.1-0.2	1598
0.2-0.3	7355
0.3-0.4	5964
0.4-0.5	10928
0.5-0.6	4155
0.6-0.7	595
0.7-0.8	8
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	0.7793	NPC330683
Intermediate Similarity	0.7793	NPC329567
Intermediate Similarity	0.713	NPC478075
Intermediate Similarity	0.7124	NPC127996
Intermediate Similarity	0.7089	NPC288110
Intermediate Similarity	0.7056	NPC318183
Intermediate Similarity	0.7025	NPC248903
Intermediate Similarity	0.7	NPC148124
Remote Similarity	0.6983	NPC26928
Remote Similarity	0.6958	NPC99724
Remote Similarity	0.6955	NPC473458
Remote Similarity	0.6949	NPC321166
Remote Similarity	0.6946	NPC222046
Remote Similarity	0.6926	NPC41216
Remote Similarity	0.692	NPC45389
Remote Similarity	0.6907	NPC116178
Remote Similarity	0.6892	NPC469722
Remote Similarity	0.6878	NPC217903
Remote Similarity	0.6856	NPC112937
Remote Similarity	0.684	NPC151171
Remote Similarity	0.6833	NPC77777
Remote Similarity	0.683	NPC473815
Remote Similarity	0.6829	NPC477397
Remote Similarity	0.6827	NPC291173
Remote Similarity	0.6824	NPC268077
Remote Similarity	0.6816	NPC471513
Remote Similarity	0.6803	NPC115588
Remote Similarity	0.6803	NPC122886
Remote Similarity	0.6798	NPC198401
Remote Similarity	0.6797	NPC138830
Remote Similarity	0.6792	NPC126556
Remote Similarity	0.6787	NPC476220
Remote Similarity	0.6787	NPC160113
Remote Similarity	0.6777	NPC128115
Remote Similarity	0.6766	NPC198160
Remote Similarity	0.6743	NPC292265
Remote Similarity	0.6741	NPC315542
Remote Similarity	0.6735	NPC19175
Remote Similarity	0.6709	NPC207971
Remote Similarity	0.6709	NPC475133
Remote Similarity	0.6708	NPC476069
Remote Similarity	0.6695	NPC119722
Remote Similarity	0.6682	NPC270301
Remote Similarity	0.668	NPC476258
Remote Similarity	0.668	NPC304837
Remote Similarity	0.668	NPC329830
Remote Similarity	0.6667	NPC15987
Remote Similarity	0.6653	NPC313327
Remote Similarity	0.6653	NPC195636
Remote Similarity	0.6653	NPC246140
Remote Similarity	0.6653	NPC195787
Remote Similarity	0.6651	NPC93653
Remote Similarity	0.664	NPC476436
Remote Similarity	0.6639	NPC10653
Remote Similarity	0.6639	NPC318525
Remote Similarity	0.6638	NPC473460
Remote Similarity	0.6637	NPC262725
Remote Similarity	0.6627	NPC477395
Remote Similarity	0.6625	NPC159815
Remote Similarity	0.6623	NPC5630
Remote Similarity	0.6612	NPC234772
Remote Similarity	0.6611	NPC269449
Remote Similarity	0.6611	NPC25961
Remote Similarity	0.661	NPC475147
Remote Similarity	0.661	NPC87714
Remote Similarity	0.6606	NPC260909
Remote Similarity	0.6598	NPC30749
Remote Similarity	0.6598	NPC74562
Remote Similarity	0.6598	NPC151781
Remote Similarity	0.6598	NPC316181
Remote Similarity	0.6594	NPC28510
Remote Similarity	0.6584	NPC244425
Remote Similarity	0.6584	NPC15384
Remote Similarity	0.6581	NPC67904
Remote Similarity	0.6567	NPC100863
Remote Similarity	0.6567	NPC234933
Remote Similarity	0.6562	NPC475685
Remote Similarity	0.6562	NPC5167
Remote Similarity	0.6561	NPC154922
Remote Similarity	0.656	NPC299582
Remote Similarity	0.6556	NPC10732
Remote Similarity	0.655	NPC120239
Remote Similarity	0.6546	NPC13249
Remote Similarity	0.6545	NPC128476
Remote Similarity	0.6535	NPC21425
Remote Similarity	0.6533	NPC288305
Remote Similarity	0.6532	NPC477394
Remote Similarity	0.6527	NPC329982
Remote Similarity	0.6525	NPC311357
Remote Similarity	0.6522	NPC22476
Remote Similarity	0.652	NPC237901
Remote Similarity	0.652	NPC195788
Remote Similarity	0.6516	NPC471197
Remote Similarity	0.6513	NPC477161
Remote Similarity	0.6512	NPC477393
Remote Similarity	0.6511	NPC127178
Remote Similarity	0.651	NPC301501
Remote Similarity	0.6508	NPC476429
Remote Similarity	0.6502	NPC475607
Remote Similarity	0.65	NPC471561
Remote Similarity	0.6498	NPC469451
Remote Similarity	0.6498	NPC113455
Remote Similarity	0.6496	NPC71124
Remote Similarity	0.6494	NPC223242
Remote Similarity	0.6494	NPC473004
Remote Similarity	0.6491	NPC150308
Remote Similarity	0.649	NPC471198
Remote Similarity	0.6489	NPC85613
Remote Similarity	0.6488	NPC305542
Remote Similarity	0.6486	NPC314222
Remote Similarity	0.6486	NPC196449
Remote Similarity	0.6484	NPC475816
Remote Similarity	0.6484	NPC469450
Remote Similarity	0.6483	NPC232600
Remote Similarity	0.6481	NPC472540
Remote Similarity	0.6481	NPC470787
Remote Similarity	0.6481	NPC472539
Remote Similarity	0.6473	NPC474081
Remote Similarity	0.6471	NPC313112
Remote Similarity	0.6471	NPC14339
Remote Similarity	0.6471	NPC301292
Remote Similarity	0.6468	NPC5374
Remote Similarity	0.6466	NPC203972
Remote Similarity	0.6463	NPC475609
Remote Similarity	0.6462	NPC477396
Remote Similarity	0.6457	NPC475594
Remote Similarity	0.6453	NPC472542
Remote Similarity	0.6453	NPC472541
Remote Similarity	0.645	NPC67401
Remote Similarity	0.645	NPC1820
Remote Similarity	0.645	NPC203628
Remote Similarity	0.6449	NPC478046
Remote Similarity	0.6449	NPC478047
Remote Similarity	0.6449	NPC180210
Remote Similarity	0.6449	NPC314914
Remote Similarity	0.6449	NPC321226
Remote Similarity	0.6449	NPC328856
Remote Similarity	0.6448	NPC329932
Remote Similarity	0.6446	NPC220241
Remote Similarity	0.6446	NPC295479
Remote Similarity	0.6444	NPC474041
Remote Similarity	0.6443	NPC139373
Remote Similarity	0.6441	NPC471648
Remote Similarity	0.6434	NPC469452
Remote Similarity	0.6432	NPC477160
Remote Similarity	0.6429	NPC317572
Remote Similarity	0.6426	NPC138615
Remote Similarity	0.6426	NPC218733
Remote Similarity	0.6426	NPC132874
Remote Similarity	0.6426	NPC265642
Remote Similarity	0.6423	NPC316368
Remote Similarity	0.6423	NPC195120
Remote Similarity	0.6423	NPC87560
Remote Similarity	0.6423	NPC182853
Remote Similarity	0.6423	NPC284236
Remote Similarity	0.6422	NPC206109
Remote Similarity	0.6422	NPC114039
Remote Similarity	0.6417	NPC16249
Remote Similarity	0.6414	NPC186351
Remote Similarity	0.6414	NPC157931
Remote Similarity	0.6414	NPC470480
Remote Similarity	0.6411	NPC46259
Remote Similarity	0.6411	NPC118189
Remote Similarity	0.641	NPC303214
Remote Similarity	0.6408	NPC478048
Remote Similarity	0.6406	NPC477589
Remote Similarity	0.6406	NPC314702
Remote Similarity	0.6406	NPC131977
Remote Similarity	0.6406	NPC477587
Remote Similarity	0.64	NPC127082
Remote Similarity	0.6398	NPC161801
Remote Similarity	0.6395	NPC254957
Remote Similarity	0.6393	NPC473006
Remote Similarity	0.639	NPC285192
Remote Similarity	0.6388	NPC116096
Remote Similarity	0.6387	NPC288759
Remote Similarity	0.6387	NPC1464
Remote Similarity	0.6387	NPC474077
Remote Similarity	0.6384	NPC470548
Remote Similarity	0.6381	NPC474183
Remote Similarity	0.6381	NPC470785
Remote Similarity	0.6378	NPC474192
Remote Similarity	0.6378	NPC475720
Remote Similarity	0.6377	NPC472435
Remote Similarity	0.6372	NPC475761
Remote Similarity	0.6371	NPC472099
Remote Similarity	0.6371	NPC140311
Remote Similarity	0.6371	NPC170101
Remote Similarity	0.6367	NPC66191
Remote Similarity	0.6367	NPC176113
Remote Similarity	0.6367	NPC316297
Remote Similarity	0.6367	NPC189661
Remote Similarity	0.6367	NPC472436
Remote Similarity	0.6367	NPC314817
Remote Similarity	0.6364	NPC204867
Remote Similarity	0.6357	NPC477588
Remote Similarity	0.6357	NPC477586
Remote Similarity	0.6357	NPC477590
Remote Similarity	0.6357	NPC477585
Remote Similarity	0.6356	NPC248601

Drug Structure

NPD7560 OpenBabel08211712022D 52 57 0 0 1 0 0 0 0 0999 V2000 6.4545 -2.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6265 -1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6806 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 0.1010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8328 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 0.5606 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 -2.1917 1.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -3.6395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4092 -0.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 0.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 -1.6304 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4956 3.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2673 1.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2129 3.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 1.1270 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 1.0000 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 0.1884 -2.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 0.8944 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 0 0 0 0 0 0 0 0 0 0 -8.0062 3.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 35 1 0 0 0 0 9 35 1 0 0 0 0 10 19 2 0 0 0 0 10 24 1 0 0 0 0 11 21 2 0 0 0 0 11 23 1 0 0 0 0 12 25 2 0 0 0 0 12 26 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 15 36 1 0 0 0 0 16 31 1 0 0 0 0 16 46 1 0 0 0 0 17 34 2 3 0 0 0 17 38 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 13 1 1 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 32 1 0 0 0 0 24 27 2 0 0 0 0 24 33 1 0 0 0 0 25 36 1 0 0 0 0 26 35 1 0 0 0 0 27 46 1 0 0 0 0 28 39 2 0 0 0 0 29 40 2 0 0 0 0 29 41 1 0 0 0 0 30 37 1 0 0 0 0 30 42 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 41 50 1 0 0 0 0 43 49 1 0 0 0 0 43 51 1 0 0 0 0 44 49 1 0 0 0 0 44 52 1 0 0 0 0 45 49 2 0 0 0 0 48 49 1 0 0 0 0 M CHG 1 38 -1 M END $$$$

External Identifiers

TTD	DAP001493
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44201349
ChEBI
CAS Number

Drug Properties

Molecular Weight	705.18
ALogP	-2.8542
MLogP	2.89
XLogP	2.588
HDA	14
HBD	3
Rotatable Bonds	18
TPSA	211.61
RO5 Violation	2