NPASS drugs

Drug Information

Drug ID:	NPD5921
Drug Name:
Molecular Formula:	C24H27N3O6S2
Canonical SMILES:	CC(CC[C@@]1(C)C(=O)/C(=C/2Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)/C(=O)c2c1cccc2)C
Standard InCHI:	InChI=1S/C24H27N3O6S2/c1-14(2)11-12-24(3)17-8-6-5-7-16(17)21(28)20(22(24)29)23-25-18-10-9-15(26-34(4,30)31)13-19(18)35(32,33)27-23/h5-10,13-14,25-27H,11-12H2,1-4H3/b23-20+/t24-/m1/s1
Standard InCHIKey:	XZZOUUGEEZOPHT-GWKWPMJISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5921

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	284
0.1-0.2	1883
0.2-0.3	7773
0.3-0.4	14832
0.4-0.5	5411
0.5-0.6	667
0.6-0.7	40
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	0.6962	NPC192533
Remote Similarity	0.6835	NPC268534
Remote Similarity	0.6604	NPC179605
Remote Similarity	0.6604	NPC279385
Remote Similarity	0.6562	NPC103292
Remote Similarity	0.6541	NPC226143
Remote Similarity	0.6485	NPC209389
Remote Similarity	0.6474	NPC478040
Remote Similarity	0.6358	NPC257490
Remote Similarity	0.6319	NPC222029
Remote Similarity	0.625	NPC472245
Remote Similarity	0.6235	NPC177684
Remote Similarity	0.6235	NPC291962
Remote Similarity	0.622	NPC39818
Remote Similarity	0.6196	NPC112373
Remote Similarity	0.6196	NPC258531
Remote Similarity	0.6196	NPC161956
Remote Similarity	0.619	NPC328590
Remote Similarity	0.6188	NPC117032
Remote Similarity	0.6133	NPC66936
Remote Similarity	0.6124	NPC313850
Remote Similarity	0.6108	NPC470343
Remote Similarity	0.6108	NPC472244
Remote Similarity	0.6095	NPC150863
Remote Similarity	0.609	NPC172170
Remote Similarity	0.6084	NPC254698
Remote Similarity	0.6077	NPC473329
Remote Similarity	0.6066	NPC295021
Remote Similarity	0.6059	NPC280807
Remote Similarity	0.6059	NPC314431
Remote Similarity	0.6057	NPC469560
Remote Similarity	0.6043	NPC469741
Remote Similarity	0.6034	NPC471123
Remote Similarity	0.6023	NPC130251
Remote Similarity	0.602	NPC470317
Remote Similarity	0.6009	NPC471741
Remote Similarity	0.6	NPC223595
Remote Similarity	0.6	NPC167724
Remote Similarity	0.6	NPC224970
Remote Similarity	0.6	NPC473484
Remote Similarity	0.599	NPC177261
Remote Similarity	0.5976	NPC252794
Remote Similarity	0.5966	NPC83214
Remote Similarity	0.5965	NPC194562
Remote Similarity	0.5955	NPC472241
Remote Similarity	0.5944	NPC472242
Remote Similarity	0.5938	NPC126676
Remote Similarity	0.5938	NPC469671
Remote Similarity	0.5936	NPC276085
Remote Similarity	0.5934	NPC109787
Remote Similarity	0.593	NPC126458
Remote Similarity	0.592	NPC313293
Remote Similarity	0.5912	NPC470579
Remote Similarity	0.5907	NPC242269
Remote Similarity	0.5904	NPC248117
Remote Similarity	0.5899	NPC2823
Remote Similarity	0.5899	NPC471164
Remote Similarity	0.5896	NPC53044
Remote Similarity	0.5895	NPC71132
Remote Similarity	0.5889	NPC136002
Remote Similarity	0.5886	NPC300299
Remote Similarity	0.5885	NPC472118
Remote Similarity	0.5882	NPC119326
Remote Similarity	0.5873	NPC99632
Remote Similarity	0.5873	NPC282339
Remote Similarity	0.5851	NPC36495
Remote Similarity	0.5851	NPC193410
Remote Similarity	0.5847	NPC237649
Remote Similarity	0.5847	NPC300596
Remote Similarity	0.5846	NPC471743
Remote Similarity	0.5843	NPC207554
Remote Similarity	0.5843	NPC472243
Remote Similarity	0.5838	NPC316746
Remote Similarity	0.5833	NPC472691
Remote Similarity	0.5833	NPC475939
Remote Similarity	0.5833	NPC471829
Remote Similarity	0.5833	NPC474866
Remote Similarity	0.581	NPC301760
Remote Similarity	0.5801	NPC470822
Remote Similarity	0.5798	NPC61013
Remote Similarity	0.5795	NPC469726
Remote Similarity	0.5795	NPC329338
Remote Similarity	0.5792	NPC477998
Remote Similarity	0.5781	NPC279527
Remote Similarity	0.5781	NPC214960
Remote Similarity	0.578	NPC477432
Remote Similarity	0.5778	NPC473429
Remote Similarity	0.5774	NPC475915
Remote Similarity	0.5771	NPC17273
Remote Similarity	0.5771	NPC135601
Remote Similarity	0.5771	NPC141612
Remote Similarity	0.5767	NPC57051
Remote Similarity	0.5764	NPC128582
Remote Similarity	0.5751	NPC475248
Remote Similarity	0.5751	NPC63047
Remote Similarity	0.5746	NPC469537
Remote Similarity	0.5741	NPC181390
Remote Similarity	0.5739	NPC316104
Remote Similarity	0.5739	NPC162417
Remote Similarity	0.5738	NPC478039
Remote Similarity	0.5731	NPC79698
Remote Similarity	0.5722	NPC471574
Remote Similarity	0.5721	NPC49184
Remote Similarity	0.5714	NPC314186
Remote Similarity	0.5707	NPC293458
Remote Similarity	0.5692	NPC355
Remote Similarity	0.5691	NPC114808
Remote Similarity	0.569	NPC187231
Remote Similarity	0.5687	NPC434
Remote Similarity	0.5687	NPC79618
Remote Similarity	0.5685	NPC203202
Remote Similarity	0.5685	NPC264482
Remote Similarity	0.5667	NPC315051
Remote Similarity	0.566	NPC167336
Remote Similarity	0.5654	NPC225319
Remote Similarity	0.5652	NPC470252
Remote Similarity	0.565	NPC253476
Remote Similarity	0.5637	NPC103119
Remote Similarity	0.5635	NPC316202
Remote Similarity	0.5635	NPC470548
Remote Similarity	0.5632	NPC321053
Remote Similarity	0.5632	NPC123241
Remote Similarity	0.5629	NPC476440
Remote Similarity	0.5628	NPC6974
Remote Similarity	0.5625	NPC473962
Remote Similarity	0.5625	NPC472699
Remote Similarity	0.5625	NPC176983
Remote Similarity	0.5625	NPC214106
Remote Similarity	0.5625	NPC472700
Remote Similarity	0.5622	NPC117027
Remote Similarity	0.5618	NPC173295
Remote Similarity	0.5612	NPC318183
Remote Similarity	0.5605	NPC109514
Remote Similarity	0.5605	NPC476993

Drug Structure

NPD5921 OpenBabel08211708292D 38 41 0 0 1 0 0 0 0 0999 V2000 -8.1835 -6.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 -7.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 -4.8827 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 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -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 -6.5105 -6.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 -5.2071 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 -7.2176 -6.8801 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -3.9641 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.1340 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 -3.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 4 34 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 16 2 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 28 2 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 3 1 1 0 0 0 25 36 1 0 0 0 0 26 34 1 0 0 0 0 26 37 1 0 0 0 0 27 35 1 0 0 0 0 27 38 1 0 0 0 0 30 34 2 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000007
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23628681
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.13
ALogP	-1.2741
MLogP	2.89
XLogP	4.822
HDA	9
HBD	3
Rotatable Bonds	9
TPSA	155.27
RO5 Violation	0