NPASS drugs

Drug Information

Drug ID:	NPD7545
Drug Name:
Molecular Formula:	C31H29N5O6S
Canonical SMILES:	COc1cc(OC)cc(c1)Nc1nc2ccccc2[nH]c1=NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccc(c(c1)OC)C
Standard InCHI:	InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)
Standard InCHIKey:	HJSSPYJVWLTYHG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7545

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	400
0.1-0.2	2503
0.2-0.3	9714
0.3-0.4	2989
0.4-0.5	10586
0.5-0.6	4577
0.6-0.7	121
0.7-0.8	0
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
Remote Similarity	0.6816	NPC241263
Remote Similarity	0.6804	NPC1820
Remote Similarity	0.6787	NPC198401
Remote Similarity	0.6698	NPC73280
Remote Similarity	0.6609	NPC16249
Remote Similarity	0.6579	NPC288759
Remote Similarity	0.657	NPC471762
Remote Similarity	0.6549	NPC234933
Remote Similarity	0.6537	NPC222561
Remote Similarity	0.6529	NPC157931
Remote Similarity	0.6524	NPC474366
Remote Similarity	0.6522	NPC313112
Remote Similarity	0.6522	NPC301292
Remote Similarity	0.6518	NPC471825
Remote Similarity	0.6496	NPC218303
Remote Similarity	0.6483	NPC176113
Remote Similarity	0.6434	NPC66777
Remote Similarity	0.6431	NPC67401
Remote Similarity	0.6426	NPC220241
Remote Similarity	0.6426	NPC295479
Remote Similarity	0.6422	NPC261388
Remote Similarity	0.64	NPC206109
Remote Similarity	0.64	NPC114039
Remote Similarity	0.6398	NPC93653
Remote Similarity	0.6396	NPC150308
Remote Similarity	0.6395	NPC212123
Remote Similarity	0.6385	NPC299582
Remote Similarity	0.6371	NPC268223
Remote Similarity	0.6371	NPC30749
Remote Similarity	0.6364	NPC15987
Remote Similarity	0.6356	NPC475411
Remote Similarity	0.6345	NPC298449
Remote Similarity	0.633	NPC473432
Remote Similarity	0.6329	NPC305542
Remote Similarity	0.6327	NPC257851
Remote Similarity	0.6325	NPC198160
Remote Similarity	0.6314	NPC25961
Remote Similarity	0.6301	NPC9475
Remote Similarity	0.6293	NPC303374
Remote Similarity	0.6283	NPC92803
Remote Similarity	0.6267	NPC18890
Remote Similarity	0.6266	NPC182853
Remote Similarity	0.6266	NPC87560
Remote Similarity	0.6266	NPC473460
Remote Similarity	0.6266	NPC195120
Remote Similarity	0.6261	NPC116178
Remote Similarity	0.6255	NPC308943
Remote Similarity	0.6244	NPC70092
Remote Similarity	0.6239	NPC474059
Remote Similarity	0.6234	NPC321166
Remote Similarity	0.6234	NPC217903
Remote Similarity	0.6226	NPC100734
Remote Similarity	0.6226	NPC315634
Remote Similarity	0.6226	NPC88923
Remote Similarity	0.6214	NPC469439
Remote Similarity	0.6207	NPC471031
Remote Similarity	0.6207	NPC469689
Remote Similarity	0.6198	NPC134702
Remote Similarity	0.6189	NPC118189
Remote Similarity	0.6188	NPC99723
Remote Similarity	0.6179	NPC115588
Remote Similarity	0.6176	NPC14390
Remote Similarity	0.6171	NPC283810
Remote Similarity	0.617	NPC473422
Remote Similarity	0.6167	NPC208890
Remote Similarity	0.6163	NPC251071
Remote Similarity	0.616	NPC90185
Remote Similarity	0.616	NPC284685
Remote Similarity	0.6157	NPC113455
Remote Similarity	0.6148	NPC118154
Remote Similarity	0.6148	NPC157983
Remote Similarity	0.6145	NPC472589
Remote Similarity	0.6143	NPC472163
Remote Similarity	0.6141	NPC148391
Remote Similarity	0.6122	NPC76478
Remote Similarity	0.6121	NPC100863
Remote Similarity	0.6116	NPC314659
Remote Similarity	0.6113	NPC473449
Remote Similarity	0.6102	NPC151171
Remote Similarity	0.6094	NPC5374
Remote Similarity	0.6092	NPC207873
Remote Similarity	0.6092	NPC100573
Remote Similarity	0.6091	NPC307640
Remote Similarity	0.6091	NPC169402
Remote Similarity	0.6087	NPC17160
Remote Similarity	0.6087	NPC313720
Remote Similarity	0.6087	NPC476565
Remote Similarity	0.6085	NPC120239
Remote Similarity	0.6082	NPC227824
Remote Similarity	0.6078	NPC281629
Remote Similarity	0.6076	NPC477161
Remote Similarity	0.6075	NPC191489
Remote Similarity	0.6074	NPC55470
Remote Similarity	0.6071	NPC197335
Remote Similarity	0.6069	NPC472588
Remote Similarity	0.6065	NPC7393
Remote Similarity	0.6064	NPC187145
Remote Similarity	0.6064	NPC13249
Remote Similarity	0.6061	NPC230313
Remote Similarity	0.6057	NPC329830
Remote Similarity	0.6054	NPC302807
Remote Similarity	0.6049	NPC38964
Remote Similarity	0.6047	NPC90875
Remote Similarity	0.6043	NPC223236
Remote Similarity	0.6043	NPC259350
Remote Similarity	0.6041	NPC298436
Remote Similarity	0.6034	NPC137929
Remote Similarity	0.6034	NPC164374
Remote Similarity	0.6033	NPC114468
Remote Similarity	0.6032	NPC476429
Remote Similarity	0.6027	NPC5167
Remote Similarity	0.6024	NPC154922
Remote Similarity	0.6024	NPC473187
Remote Similarity	0.6008	NPC116238
Remote Similarity	0.6008	NPC2905
Remote Similarity	0.6	NPC153365
Remote Similarity	0.6	NPC46561
Remote Similarity	0.6	NPC82056
Remote Similarity	0.6	NPC22476
Remote Similarity	0.6	NPC28368
Remote Similarity	0.6	NPC314702
Remote Similarity	0.5992	NPC7560
Remote Similarity	0.5992	NPC198503
Remote Similarity	0.5991	NPC243626
Remote Similarity	0.5983	NPC71124
Remote Similarity	0.5983	NPC257266
Remote Similarity	0.5982	NPC471652
Remote Similarity	0.5976	NPC194740
Remote Similarity	0.5972	NPC301163
Remote Similarity	0.5968	NPC233334
Remote Similarity	0.5966	NPC170333
Remote Similarity	0.5966	NPC475147
Remote Similarity	0.5966	NPC87714
Remote Similarity	0.5966	NPC268077
Remote Similarity	0.5965	NPC116007
Remote Similarity	0.5965	NPC87391
Remote Similarity	0.5964	NPC471743
Remote Similarity	0.5959	NPC313327
Remote Similarity	0.5959	NPC471197
Remote Similarity	0.5958	NPC285192
Remote Similarity	0.5958	NPC257728
Remote Similarity	0.5957	NPC473569
Remote Similarity	0.5956	NPC298320
Remote Similarity	0.5956	NPC85613
Remote Similarity	0.5955	NPC89549
Remote Similarity	0.5953	NPC304837
Remote Similarity	0.5953	NPC476258
Remote Similarity	0.5951	NPC174760
Remote Similarity	0.5948	NPC254957
Remote Similarity	0.594	NPC472191
Remote Similarity	0.5939	NPC473815
Remote Similarity	0.5939	NPC469830
Remote Similarity	0.5935	NPC471198
Remote Similarity	0.5934	NPC477160
Remote Similarity	0.5934	NPC471561
Remote Similarity	0.5929	NPC217176
Remote Similarity	0.5928	NPC56887
Remote Similarity	0.5928	NPC193853
Remote Similarity	0.5928	NPC223077
Remote Similarity	0.5927	NPC280799
Remote Similarity	0.5926	NPC308137
Remote Similarity	0.5926	NPC310211
Remote Similarity	0.5924	NPC207971
Remote Similarity	0.5924	NPC469440
Remote Similarity	0.5922	NPC208898
Remote Similarity	0.5921	NPC49184
Remote Similarity	0.592	NPC21638
Remote Similarity	0.592	NPC97746
Remote Similarity	0.5918	NPC148183
Remote Similarity	0.5918	NPC152768
Remote Similarity	0.5917	NPC4687
Remote Similarity	0.5917	NPC478075
Remote Similarity	0.5917	NPC249583
Remote Similarity	0.5909	NPC197125
Remote Similarity	0.5907	NPC124300
Remote Similarity	0.5905	NPC114335
Remote Similarity	0.5905	NPC280964
Remote Similarity	0.5905	NPC141915
Remote Similarity	0.5905	NPC79213
Remote Similarity	0.5904	NPC220851
Remote Similarity	0.5903	NPC243454
Remote Similarity	0.5903	NPC475479
Remote Similarity	0.5902	NPC318068
Remote Similarity	0.5901	NPC474814
Remote Similarity	0.5901	NPC112336
Remote Similarity	0.59	NPC310618
Remote Similarity	0.5896	NPC476436
Remote Similarity	0.5895	NPC262725
Remote Similarity	0.5894	NPC126556
Remote Similarity	0.5889	NPC24019
Remote Similarity	0.5889	NPC132385
Remote Similarity	0.5887	NPC150239
Remote Similarity	0.5885	NPC15406
Remote Similarity	0.5885	NPC291609
Remote Similarity	0.5885	NPC188400
Remote Similarity	0.5882	NPC209377
Remote Similarity	0.5878	NPC16066
Remote Similarity	0.5878	NPC1608
Remote Similarity	0.5877	NPC195538
Remote Similarity	0.5877	NPC257269

Drug Structure

NPD7545 OpenBabel08211712022D 46 50 0 0 0 0 0 0 0 0999 V2000 2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -3.4641 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 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 5.5000 0.8660 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 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 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 26 2 0 0 0 0 8 27 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 28 2 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 22 32 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 34 2 0 0 0 0 30 35 1 0 0 0 0 30 36 2 3 0 0 0 31 33 1 0 0 0 0 31 37 2 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 35 46 1 0 0 0 0 36 43 1 0 0 0 0 38 43 2 0 0 0 0 39 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010680; DNCL002717; DNCL002376
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49867926
ChEBI
CAS Number

Drug Properties

Molecular Weight	599.18
ALogP	-2.1728
MLogP	3.55
XLogP	6.81
HDA	8
HBD	3
Rotatable Bonds	14
TPSA	148.09
RO5 Violation	1