NPASS drugs

Drug Information

Drug ID:	NPD6200
Drug Name:
Molecular Formula:	C25H25FN4O6S2
Canonical SMILES:	Fc1ccc(cc1)CN1[C@H]2[C@@H]3CC[C@H]([C@H]2C(=O)/C(=C2/Nc4ccc(cc4S(=O)(=O)N2)NS(=O)(=O)C)/C1=O)C3
Standard InCHI:	InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,27-29H,4-5,10,12H2,1H3/b24-21+/t14-,15+,20+,22-/m0/s1
Standard InCHIKey:	VPHXUNBMNWOYNQ-XLBCSPGISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6200

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	373
0.1-0.2	2219
0.2-0.3	11764
0.3-0.4	12607
0.4-0.5	3266
0.5-0.6	609
0.6-0.7	52
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	0.6667	NPC222029
Remote Similarity	0.6611	NPC469560
Remote Similarity	0.6592	NPC471123
Remote Similarity	0.6559	NPC109787
Remote Similarity	0.6497	NPC242269
Remote Similarity	0.6489	NPC66936
Remote Similarity	0.6477	NPC469741
Remote Similarity	0.6458	NPC276085
Remote Similarity	0.6436	NPC473329
Remote Similarity	0.6329	NPC128582
Remote Similarity	0.627	NPC471164
Remote Similarity	0.6263	NPC63047
Remote Similarity	0.6263	NPC475248
Remote Similarity	0.6216	NPC130251
Remote Similarity	0.6212	NPC214960
Remote Similarity	0.6212	NPC279527
Remote Similarity	0.6198	NPC117032
Remote Similarity	0.6166	NPC478076
Remote Similarity	0.6154	NPC113946
Remote Similarity	0.6142	NPC99632
Remote Similarity	0.6142	NPC282339
Remote Similarity	0.6109	NPC475359
Remote Similarity	0.6109	NPC191817
Remote Similarity	0.6091	NPC225319
Remote Similarity	0.6083	NPC471436
Remote Similarity	0.6058	NPC259626
Remote Similarity	0.6055	NPC477179
Remote Similarity	0.6041	NPC471122
Remote Similarity	0.6027	NPC477180
Remote Similarity	0.6027	NPC477178
Remote Similarity	0.6027	NPC477181
Remote Similarity	0.6027	NPC254850
Remote Similarity	0.602	NPC167724
Remote Similarity	0.602	NPC223595
Remote Similarity	0.602	NPC224970
Remote Similarity	0.6019	NPC286994
Remote Similarity	0.6018	NPC471945
Remote Similarity	0.6018	NPC471950
Remote Similarity	0.6018	NPC470491
Remote Similarity	0.6011	NPC470301
Remote Similarity	0.6011	NPC301760
Remote Similarity	0.601	NPC285622
Remote Similarity	0.601	NPC2933
Remote Similarity	0.601	NPC139085
Remote Similarity	0.601	NPC248117
Remote Similarity	0.601	NPC214626
Remote Similarity	0.601	NPC251212
Remote Similarity	0.6	NPC470490
Remote Similarity	0.6	NPC471124
Remote Similarity	0.6	NPC252794
Remote Similarity	0.6	NPC477174
Remote Similarity	0.6	NPC477173
Remote Similarity	0.5991	NPC471951
Remote Similarity	0.5991	NPC471946
Remote Similarity	0.5989	NPC475915
Remote Similarity	0.5973	NPC470488
Remote Similarity	0.5969	NPC313850
Remote Similarity	0.5962	NPC256288
Remote Similarity	0.596	NPC36495
Remote Similarity	0.596	NPC193410
Remote Similarity	0.5956	NPC126458
Remote Similarity	0.5955	NPC268534
Remote Similarity	0.5952	NPC141612
Remote Similarity	0.5952	NPC17273
Remote Similarity	0.5952	NPC135601
Remote Similarity	0.5952	NPC473615
Remote Similarity	0.5947	NPC478040
Remote Similarity	0.5947	NPC469537
Remote Similarity	0.5946	NPC475259
Remote Similarity	0.5931	NPC476425
Remote Similarity	0.5931	NPC96901
Remote Similarity	0.5931	NPC161861
Remote Similarity	0.593	NPC472102
Remote Similarity	0.593	NPC309531
Remote Similarity	0.5924	NPC229484
Remote Similarity	0.5911	NPC472118
Remote Similarity	0.5909	NPC61013
Remote Similarity	0.5907	NPC212799
Remote Similarity	0.5902	NPC470548
Remote Similarity	0.59	NPC293458
Remote Similarity	0.5896	NPC292675
Remote Similarity	0.5889	NPC192533
Remote Similarity	0.5885	NPC471741
Remote Similarity	0.5876	NPC226143
Remote Similarity	0.5871	NPC21174
Remote Similarity	0.5871	NPC271797
Remote Similarity	0.586	NPC316104
Remote Similarity	0.586	NPC162417
Remote Similarity	0.5853	NPC472541
Remote Similarity	0.5853	NPC472542
Remote Similarity	0.5847	NPC209389
Remote Similarity	0.5842	NPC22082
Remote Similarity	0.5842	NPC186284
Remote Similarity	0.5842	NPC472106
Remote Similarity	0.5829	NPC104345
Remote Similarity	0.5825	NPC469726
Remote Similarity	0.5825	NPC329338
Remote Similarity	0.5821	NPC472101
Remote Similarity	0.5821	NPC472120
Remote Similarity	0.5815	NPC473417
Remote Similarity	0.581	NPC257490
Remote Similarity	0.5808	NPC473297
Remote Similarity	0.5806	NPC472540
Remote Similarity	0.5806	NPC472539
Remote Similarity	0.5806	NPC470787
Remote Similarity	0.5797	NPC264482
Remote Similarity	0.5797	NPC203202
Remote Similarity	0.5797	NPC476441
Remote Similarity	0.5794	NPC473298
Remote Similarity	0.578	NPC162440
Remote Similarity	0.5777	NPC177261
Remote Similarity	0.5769	NPC79698
Remote Similarity	0.5769	NPC260075
Remote Similarity	0.5758	NPC295021
Remote Similarity	0.5755	NPC307396
Remote Similarity	0.5754	NPC279385
Remote Similarity	0.5754	NPC179605
Remote Similarity	0.5753	NPC32858
Remote Similarity	0.5753	NPC194857
Remote Similarity	0.575	NPC123241
Remote Similarity	0.5743	NPC176983
Remote Similarity	0.5742	NPC6974
Remote Similarity	0.574	NPC470489
Remote Similarity	0.5736	NPC154602
Remote Similarity	0.5736	NPC243756
Remote Similarity	0.5728	NPC355
Remote Similarity	0.5722	NPC103292
Remote Similarity	0.5707	NPC315051
Remote Similarity	0.5698	NPC291962
Remote Similarity	0.5698	NPC177684
Remote Similarity	0.5694	NPC476326
Remote Similarity	0.5693	NPC68650
Remote Similarity	0.5689	NPC472538
Remote Similarity	0.5681	NPC133003
Remote Similarity	0.5676	NPC328590
Remote Similarity	0.567	NPC311330
Remote Similarity	0.567	NPC136002
Remote Similarity	0.567	NPC329833
Remote Similarity	0.5668	NPC473962
Remote Similarity	0.5667	NPC218594
Remote Similarity	0.5667	NPC258531
Remote Similarity	0.5667	NPC99043
Remote Similarity	0.5667	NPC475094
Remote Similarity	0.5667	NPC161956
Remote Similarity	0.5667	NPC112373
Remote Similarity	0.5665	NPC472117
Remote Similarity	0.5665	NPC194881
Remote Similarity	0.566	NPC470317
Remote Similarity	0.566	NPC476817
Remote Similarity	0.5659	NPC254698
Remote Similarity	0.5652	NPC318183
Remote Similarity	0.5648	NPC22689
Remote Similarity	0.5648	NPC105055
Remote Similarity	0.5648	NPC324091
Remote Similarity	0.5648	NPC473569
Remote Similarity	0.5645	NPC472245
Remote Similarity	0.5645	NPC187231
Remote Similarity	0.5644	NPC225400
Remote Similarity	0.564	NPC11149
Remote Similarity	0.5631	NPC475489
Remote Similarity	0.5628	NPC14994
Remote Similarity	0.5628	NPC470731
Remote Similarity	0.5625	NPC473743
Remote Similarity	0.5622	NPC29285
Remote Similarity	0.5622	NPC145754
Remote Similarity	0.5622	NPC276430
Remote Similarity	0.5619	NPC471155
Remote Similarity	0.5619	NPC470786
Remote Similarity	0.5616	NPC201424
Remote Similarity	0.5613	NPC476428
Remote Similarity	0.5611	NPC100863
Remote Similarity	0.5607	NPC52262

Drug Structure

NPD6200 OpenBabel08211709092D 41 46 0 0 1 0 0 0 0 0999 V2000 -0.9692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6956 -6.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5349 -5.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3176 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3176 -3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5349 -7.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3743 -5.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0812 -3.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -5.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6956 -5.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 -2.4338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4971 -4.3285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3743 -6.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 -2.9075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0360 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 -3.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8563 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -2.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 -7.2359 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 -2.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -4.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -4.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 -0.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -0.1298 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 -3.3573 -0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 -3.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -0.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 13 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 14 4 1 6 0 0 0 14 20 1 0 0 0 0 15 5 1 6 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 30 1 1 0 0 0 23 31 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 27 39 1 0 0 0 0 28 37 1 0 0 0 0 28 40 1 0 0 0 0 29 38 1 0 0 0 0 29 41 1 0 0 0 0 33 37 2 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001240
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45136829
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.12
ALogP	-2.5506
MLogP	2.78
XLogP	2.818
HDA	10
HBD	3
Rotatable Bonds	6
TPSA	158.51
RO5 Violation	0