NPASS drugs

Drug Information

Drug ID:	NPD6348
Drug Name:
Molecular Formula:	C25H32N4O7S
Canonical SMILES:	COC[C@@H](C(=N[C@H](C(=O)[C@@H]1O[C@H]1C)Cc1ccccc1)O)N=C([C@@H](N=C(c1cnc(s1)C)O)COC)O
Standard InCHI:	InChI=1S/C25H32N4O7S/c1-14-22(36-14)21(30)17(10-16-8-6-5-7-9-16)27-23(31)18(12-34-3)28-24(32)19(13-35-4)29-25(33)20-11-26-15(2)37-20/h5-9,11,14,17-19,22H,10,12-13H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t14-,17-,18-,19-,22+/m0/s1
Standard InCHIKey:	MYFDIWRRVDPGPI-UUIKUFGASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6348

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	167
0.1-0.2	1056
0.2-0.3	5286
0.3-0.4	15172
0.4-0.5	7033
0.5-0.6	2019
0.6-0.7	146
0.7-0.8	11
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	0.7989	NPC106235
Intermediate Similarity	0.7989	NPC239660
Intermediate Similarity	0.7742	NPC161143
Intermediate Similarity	0.7513	NPC165538
Intermediate Similarity	0.75	NPC122427
Intermediate Similarity	0.7409	NPC329961
Intermediate Similarity	0.7059	NPC75498
Intermediate Similarity	0.7053	NPC145178
Intermediate Similarity	0.7053	NPC14877
Intermediate Similarity	0.7053	NPC475350
Intermediate Similarity	0.7021	NPC24990
Remote Similarity	0.6952	NPC251036
Remote Similarity	0.6804	NPC161242
Remote Similarity	0.6735	NPC25316
Remote Similarity	0.6735	NPC263485
Remote Similarity	0.6735	NPC229160
Remote Similarity	0.6718	NPC476080
Remote Similarity	0.6718	NPC475534
Remote Similarity	0.6699	NPC257511
Remote Similarity	0.6684	NPC475330
Remote Similarity	0.6683	NPC476874
Remote Similarity	0.665	NPC174652
Remote Similarity	0.6632	NPC476103
Remote Similarity	0.657	NPC149708
Remote Similarity	0.6528	NPC475920
Remote Similarity	0.6517	NPC96016
Remote Similarity	0.6461	NPC248283
Remote Similarity	0.646	NPC469858
Remote Similarity	0.6449	NPC258062
Remote Similarity	0.6439	NPC473763
Remote Similarity	0.6439	NPC117244
Remote Similarity	0.6402	NPC225821
Remote Similarity	0.6364	NPC469938
Remote Similarity	0.6343	NPC478158
Remote Similarity	0.6335	NPC314270
Remote Similarity	0.6324	NPC235684
Remote Similarity	0.6306	NPC313804
Remote Similarity	0.6306	NPC315804
Remote Similarity	0.6296	NPC127677
Remote Similarity	0.6262	NPC98715
Remote Similarity	0.6256	NPC57690
Remote Similarity	0.6256	NPC87856
Remote Similarity	0.625	NPC2395
Remote Similarity	0.625	NPC46225
Remote Similarity	0.6244	NPC203614
Remote Similarity	0.6244	NPC132211
Remote Similarity	0.6244	NPC475506
Remote Similarity	0.6239	NPC235885
Remote Similarity	0.6227	NPC229348
Remote Similarity	0.6227	NPC54744
Remote Similarity	0.6215	NPC193761
Remote Similarity	0.6215	NPC155143
Remote Similarity	0.6214	NPC238242
Remote Similarity	0.6199	NPC478157
Remote Similarity	0.6196	NPC269398
Remote Similarity	0.6196	NPC263493
Remote Similarity	0.6193	NPC271862
Remote Similarity	0.619	NPC323752
Remote Similarity	0.6188	NPC281049
Remote Similarity	0.6179	NPC102008
Remote Similarity	0.6176	NPC163055
Remote Similarity	0.6175	NPC323927
Remote Similarity	0.6173	NPC311276
Remote Similarity	0.6172	NPC471448
Remote Similarity	0.617	NPC105717
Remote Similarity	0.6169	NPC267885
Remote Similarity	0.6168	NPC54537
Remote Similarity	0.6161	NPC11445
Remote Similarity	0.6158	NPC162104
Remote Similarity	0.6147	NPC475196
Remote Similarity	0.6146	NPC207851
Remote Similarity	0.614	NPC267926
Remote Similarity	0.6138	NPC283783
Remote Similarity	0.6134	NPC474538
Remote Similarity	0.6122	NPC71079
Remote Similarity	0.6119	NPC223791
Remote Similarity	0.6119	NPC110500
Remote Similarity	0.6119	NPC472752
Remote Similarity	0.6119	NPC149155
Remote Similarity	0.6119	NPC203468
Remote Similarity	0.6119	NPC107077
Remote Similarity	0.6117	NPC62510
Remote Similarity	0.6114	NPC195239
Remote Similarity	0.6114	NPC294693
Remote Similarity	0.6114	NPC157828
Remote Similarity	0.6114	NPC186351
Remote Similarity	0.6111	NPC143325
Remote Similarity	0.6111	NPC160105
Remote Similarity	0.6109	NPC151976
Remote Similarity	0.6108	NPC126709
Remote Similarity	0.6108	NPC283219
Remote Similarity	0.6108	NPC248041
Remote Similarity	0.6103	NPC473640
Remote Similarity	0.6099	NPC204491
Remote Similarity	0.6096	NPC5620
Remote Similarity	0.6096	NPC209509
Remote Similarity	0.6094	NPC206724
Remote Similarity	0.6094	NPC474515
Remote Similarity	0.6092	NPC80150
Remote Similarity	0.6091	NPC476446
Remote Similarity	0.6091	NPC469813
Remote Similarity	0.6091	NPC78375
Remote Similarity	0.6091	NPC474217
Remote Similarity	0.6087	NPC315555
Remote Similarity	0.6081	NPC317752
Remote Similarity	0.6081	NPC267965
Remote Similarity	0.6078	NPC471997
Remote Similarity	0.6075	NPC50997
Remote Similarity	0.6075	NPC160127
Remote Similarity	0.607	NPC24370
Remote Similarity	0.607	NPC314603
Remote Similarity	0.607	NPC319232
Remote Similarity	0.6069	NPC310467
Remote Similarity	0.6068	NPC46895
Remote Similarity	0.6059	NPC248454
Remote Similarity	0.6056	NPC272483
Remote Similarity	0.6055	NPC317373
Remote Similarity	0.6054	NPC313640
Remote Similarity	0.6053	NPC147446
Remote Similarity	0.6053	NPC266192
Remote Similarity	0.6051	NPC52587
Remote Similarity	0.6045	NPC162860
Remote Similarity	0.6044	NPC187494
Remote Similarity	0.6042	NPC286551
Remote Similarity	0.604	NPC317362
Remote Similarity	0.604	NPC318930
Remote Similarity	0.6039	NPC295158
Remote Similarity	0.6039	NPC49051
Remote Similarity	0.6036	NPC318299
Remote Similarity	0.6034	NPC290529
Remote Similarity	0.6033	NPC471264
Remote Similarity	0.6033	NPC471265
Remote Similarity	0.6031	NPC212214
Remote Similarity	0.6031	NPC202591
Remote Similarity	0.603	NPC127730
Remote Similarity	0.603	NPC278366
Remote Similarity	0.6029	NPC321708
Remote Similarity	0.6029	NPC213629
Remote Similarity	0.6029	NPC209917
Remote Similarity	0.6029	NPC55772
Remote Similarity	0.6026	NPC233727
Remote Similarity	0.6026	NPC141428
Remote Similarity	0.602	NPC231110
Remote Similarity	0.6019	NPC300183
Remote Similarity	0.6012	NPC169328
Remote Similarity	0.601	NPC94752
Remote Similarity	0.6009	NPC327592
Remote Similarity	0.6009	NPC89987
Remote Similarity	0.6	NPC21126
Remote Similarity	0.6	NPC15840
Remote Similarity	0.6	NPC79386
Remote Similarity	0.6	NPC178662
Remote Similarity	0.6	NPC476133
Remote Similarity	0.6	NPC98424
Remote Similarity	0.6	NPC92784
Remote Similarity	0.6	NPC470884
Remote Similarity	0.6	NPC271792
Remote Similarity	0.5991	NPC320968
Remote Similarity	0.5991	NPC328596
Remote Similarity	0.5991	NPC328318
Remote Similarity	0.5991	NPC267343
Remote Similarity	0.599	NPC474080
Remote Similarity	0.599	NPC475683
Remote Similarity	0.599	NPC474079
Remote Similarity	0.599	NPC312887
Remote Similarity	0.599	NPC157194
Remote Similarity	0.599	NPC21449
Remote Similarity	0.599	NPC474102
Remote Similarity	0.5989	NPC161069
Remote Similarity	0.5983	NPC64216
Remote Similarity	0.5983	NPC63279
Remote Similarity	0.598	NPC477975
Remote Similarity	0.598	NPC145885
Remote Similarity	0.598	NPC14113
Remote Similarity	0.598	NPC84827
Remote Similarity	0.598	NPC64436
Remote Similarity	0.598	NPC85918
Remote Similarity	0.5979	NPC224609
Remote Similarity	0.5979	NPC268063
Remote Similarity	0.5978	NPC474070
Remote Similarity	0.5972	NPC470497
Remote Similarity	0.5969	NPC469762
Remote Similarity	0.5969	NPC129666
Remote Similarity	0.5969	NPC315252
Remote Similarity	0.5964	NPC292517
Remote Similarity	0.5963	NPC138562
Remote Similarity	0.5962	NPC472107
Remote Similarity	0.5962	NPC79062
Remote Similarity	0.5961	NPC326407
Remote Similarity	0.5961	NPC317725
Remote Similarity	0.5957	NPC125597
Remote Similarity	0.5957	NPC297642
Remote Similarity	0.5956	NPC324611
Remote Similarity	0.5955	NPC54420
Remote Similarity	0.5955	NPC316403
Remote Similarity	0.5953	NPC212213
Remote Similarity	0.5951	NPC213468
Remote Similarity	0.5951	NPC248462
Remote Similarity	0.595	NPC41717
Remote Similarity	0.5947	NPC329761

Drug Structure

NPD6348 OpenBabel08211709092D 40 42 0 0 1 0 0 0 0 0999 V2000 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7139 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9049 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9049 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 1.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 11 20 2 0 0 0 0 11 26 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 1 1 6 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 26 2 0 0 0 0 15 37 1 0 0 0 0 17 10 1 6 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 12 1 6 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 13 1 6 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 30 2 0 0 0 0 22 21 1 1 0 0 0 22 36 1 0 0 0 0 23 27 2 3 0 0 0 23 31 1 0 0 0 0 24 28 2 3 0 0 0 24 32 1 0 0 0 0 25 29 2 3 0 0 0 25 33 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002269
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71464415
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.20
ALogP	-0.6663
MLogP	2.89
XLogP	2.23
HDA	11
HBD	3
Rotatable Bonds	21
TPSA	186.96
RO5 Violation	2