NPASS drugs

Drug Information

Drug ID:	NPD4428
Drug Name:	ZD-7717
Molecular Formula:	C21H22FNO4S
Canonical SMILES:	COC1(CCOCC1)c1cc(Sc2ccc3c(c2)OCC(=O)N3C)cc(c1)F
Standard InCHI:	InChI=1S/C21H22FNO4S/c1-23-18-4-3-16(12-19(18)27-13-20(23)24)28-17-10-14(9-15(22)11-17)21(25-2)5-7-26-8-6-21/h3-4,9-12H,5-8,13H2,1-2H3
Standard InCHIKey:	OZYKSPPPLMSSRL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4428

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	272
0.1-0.2	1635
0.2-0.3	9762
0.3-0.4	3199
0.4-0.5	13071
0.5-0.6	2832
0.6-0.7	119
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	NPC168750
Remote Similarity	0.6791	NPC301163
Remote Similarity	0.6685	NPC476475
Remote Similarity	0.6596	NPC315257
Remote Similarity	0.6575	NPC476462
Remote Similarity	0.6567	NPC262725
Remote Similarity	0.6548	NPC220560
Remote Similarity	0.6503	NPC260601
Remote Similarity	0.6497	NPC290069
Remote Similarity	0.6456	NPC471825
Remote Similarity	0.6442	NPC314948
Remote Similarity	0.6432	NPC189908
Remote Similarity	0.6429	NPC471604
Remote Similarity	0.6414	NPC473432
Remote Similarity	0.6408	NPC473004
Remote Similarity	0.6396	NPC73280
Remote Similarity	0.6384	NPC231382
Remote Similarity	0.6368	NPC116096
Remote Similarity	0.6364	NPC478049
Remote Similarity	0.6343	NPC250476
Remote Similarity	0.6333	NPC112937
Remote Similarity	0.6324	NPC149571
Remote Similarity	0.6308	NPC470484
Remote Similarity	0.6274	NPC138830
Remote Similarity	0.6274	NPC67904
Remote Similarity	0.627	NPC308197
Remote Similarity	0.6264	NPC307682
Remote Similarity	0.6263	NPC471648
Remote Similarity	0.6244	NPC33507
Remote Similarity	0.6238	NPC222592
Remote Similarity	0.6238	NPC168486
Remote Similarity	0.6237	NPC93653
Remote Similarity	0.6237	NPC320064
Remote Similarity	0.6232	NPC473569
Remote Similarity	0.6225	NPC302235
Remote Similarity	0.6224	NPC24954
Remote Similarity	0.6219	NPC285941
Remote Similarity	0.6209	NPC161804
Remote Similarity	0.6202	NPC470483
Remote Similarity	0.6195	NPC473007
Remote Similarity	0.619	NPC242000
Remote Similarity	0.619	NPC230313
Remote Similarity	0.6186	NPC207971
Remote Similarity	0.6179	NPC234933
Remote Similarity	0.6176	NPC220961
Remote Similarity	0.6158	NPC166169
Remote Similarity	0.6157	NPC268077
Remote Similarity	0.6154	NPC30749
Remote Similarity	0.6154	NPC45389
Remote Similarity	0.6154	NPC473008
Remote Similarity	0.6146	NPC476579
Remote Similarity	0.6145	NPC283079
Remote Similarity	0.6143	NPC470485
Remote Similarity	0.614	NPC311357
Remote Similarity	0.6135	NPC21425
Remote Similarity	0.6127	NPC472163
Remote Similarity	0.6127	NPC190461
Remote Similarity	0.6121	NPC127178
Remote Similarity	0.612	NPC138365
Remote Similarity	0.6117	NPC313886
Remote Similarity	0.6116	NPC77777
Remote Similarity	0.6114	NPC203424
Remote Similarity	0.6114	NPC206372
Remote Similarity	0.6114	NPC476580
Remote Similarity	0.6108	NPC287152
Remote Similarity	0.6103	NPC71124
Remote Similarity	0.6103	NPC100863
Remote Similarity	0.6099	NPC266425
Remote Similarity	0.6091	NPC118511
Remote Similarity	0.6089	NPC288110
Remote Similarity	0.6083	NPC473422
Remote Similarity	0.6081	NPC473006
Remote Similarity	0.6078	NPC287588
Remote Similarity	0.6075	NPC189724
Remote Similarity	0.6075	NPC83289
Remote Similarity	0.6075	NPC5374
Remote Similarity	0.6075	NPC212850
Remote Similarity	0.6073	NPC329567
Remote Similarity	0.6073	NPC330683
Remote Similarity	0.607	NPC307640
Remote Similarity	0.6066	NPC254957
Remote Similarity	0.6066	NPC78284
Remote Similarity	0.6066	NPC29650
Remote Similarity	0.6065	NPC473005
Remote Similarity	0.6064	NPC136860
Remote Similarity	0.6064	NPC128019
Remote Similarity	0.6064	NPC476567
Remote Similarity	0.6061	NPC254700
Remote Similarity	0.6061	NPC299582
Remote Similarity	0.6059	NPC127082
Remote Similarity	0.6051	NPC26850
Remote Similarity	0.6045	NPC477160
Remote Similarity	0.6043	NPC328750
Remote Similarity	0.6043	NPC213206
Remote Similarity	0.6043	NPC474915
Remote Similarity	0.6043	NPC188163
Remote Similarity	0.6037	NPC41216
Remote Similarity	0.6036	NPC305542
Remote Similarity	0.6034	NPC218323
Remote Similarity	0.6032	NPC247298
Remote Similarity	0.603	NPC314861
Remote Similarity	0.6029	NPC477186
Remote Similarity	0.6021	NPC106295
Remote Similarity	0.6021	NPC16107
Remote Similarity	0.6021	NPC476144
Remote Similarity	0.6021	NPC51957
Remote Similarity	0.6021	NPC210437
Remote Similarity	0.602	NPC247639
Remote Similarity	0.602	NPC25084
Remote Similarity	0.602	NPC57512
Remote Similarity	0.6019	NPC314659
Remote Similarity	0.6019	NPC98197
Remote Similarity	0.6018	NPC222046
Remote Similarity	0.6018	NPC475609
Remote Similarity	0.601	NPC33902
Remote Similarity	0.601	NPC276674
Remote Similarity	0.6	NPC85613
Remote Similarity	0.6	NPC237579
Remote Similarity	0.6	NPC9373
Remote Similarity	0.5991	NPC15987
Remote Similarity	0.5991	NPC302001
Remote Similarity	0.599	NPC231862
Remote Similarity	0.599	NPC306366
Remote Similarity	0.599	NPC179704
Remote Similarity	0.599	NPC7467
Remote Similarity	0.5989	NPC314113
Remote Similarity	0.5989	NPC314682
Remote Similarity	0.598	NPC283152
Remote Similarity	0.598	NPC204179
Remote Similarity	0.598	NPC70172
Remote Similarity	0.5979	NPC26872
Remote Similarity	0.5974	NPC471513
Remote Similarity	0.5971	NPC197335
Remote Similarity	0.5969	NPC245974
Remote Similarity	0.5964	NPC159815
Remote Similarity	0.5964	NPC127996
Remote Similarity	0.5962	NPC243626
Remote Similarity	0.5962	NPC249405
Remote Similarity	0.5957	NPC470925
Remote Similarity	0.5955	NPC308943
Remote Similarity	0.5955	NPC255253
Remote Similarity	0.5952	NPC217294
Remote Similarity	0.5952	NPC320088
Remote Similarity	0.595	NPC471652
Remote Similarity	0.5945	NPC470586
Remote Similarity	0.5938	NPC144863
Remote Similarity	0.5931	NPC129624
Remote Similarity	0.5926	NPC241263
Remote Similarity	0.5924	NPC474059
Remote Similarity	0.5924	NPC312531
Remote Similarity	0.5923	NPC477397
Remote Similarity	0.5921	NPC128115
Remote Similarity	0.5919	NPC471532
Remote Similarity	0.5918	NPC10730
Remote Similarity	0.5918	NPC10875
Remote Similarity	0.5913	NPC65277
Remote Similarity	0.5913	NPC469829
Remote Similarity	0.5909	NPC195787
Remote Similarity	0.5909	NPC246140
Remote Similarity	0.5905	NPC473458
Remote Similarity	0.5905	NPC248903
Remote Similarity	0.5896	NPC28510
Remote Similarity	0.5894	NPC118776
Remote Similarity	0.5894	NPC288305
Remote Similarity	0.5893	NPC116178
Remote Similarity	0.5888	NPC93593
Remote Similarity	0.5887	NPC473449
Remote Similarity	0.5885	NPC234772
Remote Similarity	0.5882	NPC312872
Remote Similarity	0.5882	NPC478075
Remote Similarity	0.5882	NPC198160
Remote Similarity	0.5882	NPC212123
Remote Similarity	0.5879	NPC57105
Remote Similarity	0.5879	NPC106786
Remote Similarity	0.5879	NPC177404
Remote Similarity	0.5877	NPC219397
Remote Similarity	0.5876	NPC92541
Remote Similarity	0.5874	NPC472168
Remote Similarity	0.5874	NPC25961
Remote Similarity	0.5871	NPC475393
Remote Similarity	0.5871	NPC59567
Remote Similarity	0.587	NPC148124
Remote Similarity	0.5869	NPC475597
Remote Similarity	0.5869	NPC473716
Remote Similarity	0.5867	NPC268223
Remote Similarity	0.5867	NPC321166
Remote Similarity	0.5867	NPC217903
Remote Similarity	0.5862	NPC26928
Remote Similarity	0.5857	NPC87391
Remote Similarity	0.5856	NPC287208
Remote Similarity	0.5855	NPC223242
Remote Similarity	0.5855	NPC95075
Remote Similarity	0.5855	NPC253883
Remote Similarity	0.5855	NPC90844
Remote Similarity	0.5854	NPC288943
Remote Similarity	0.5849	NPC174629
Remote Similarity	0.5846	NPC151895
Remote Similarity	0.5846	NPC220858
Remote Similarity	0.5846	NPC97221
Remote Similarity	0.5846	NPC88249

Drug Structure

NPD4428 OpenBabel08211705262D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6454 -1.7739 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 -2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1529 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -3.6730 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 5.1962 -2.0000 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 1.7321 -2.0000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 0.8660 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 -1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -3.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 26 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015948
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	403.13
ALogP	-0.8617
MLogP	3
XLogP	3.226
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	73.3
RO5 Violation	0