NPASS drugs

Drug Information

Drug ID:	NPD7325
Drug Name:
Molecular Formula:	C29H43NO4S
Canonical SMILES:	OC(=NS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C
Standard InCHI:	InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
Standard InCHIKey:	PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7325

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	120
0.1-0.2	1070
0.2-0.3	2052
0.3-0.4	8091
0.4-0.5	7413
0.5-0.6	9125
0.6-0.7	2664
0.7-0.8	351
0.8-0.85	4
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	0.8142	NPC117115
Intermediate Similarity	0.8053	NPC238696
Intermediate Similarity	0.8017	NPC58865
Intermediate Similarity	0.8	NPC151477
Intermediate Similarity	0.7966	NPC46940
Intermediate Similarity	0.7951	NPC151197
Intermediate Similarity	0.7949	NPC296683
Intermediate Similarity	0.7949	NPC132720
Intermediate Similarity	0.7899	NPC715
Intermediate Similarity	0.7881	NPC95716
Intermediate Similarity	0.7881	NPC151537
Intermediate Similarity	0.7876	NPC51015
Intermediate Similarity	0.7833	NPC195922
Intermediate Similarity	0.7826	NPC138942
Intermediate Similarity	0.7815	NPC250323
Intermediate Similarity	0.7807	NPC168829
Intermediate Similarity	0.7778	NPC11554
Intermediate Similarity	0.7769	NPC469719
Intermediate Similarity	0.7759	NPC21594
Intermediate Similarity	0.7759	NPC271274
Intermediate Similarity	0.7742	NPC325544
Intermediate Similarity	0.7742	NPC477037
Intermediate Similarity	0.7742	NPC318581
Intermediate Similarity	0.7739	NPC288411
Intermediate Similarity	0.7731	NPC469912
Intermediate Similarity	0.7731	NPC260323
Intermediate Similarity	0.7731	NPC176279
Intermediate Similarity	0.7705	NPC471668
Intermediate Similarity	0.7705	NPC92
Intermediate Similarity	0.7705	NPC469663
Intermediate Similarity	0.7672	NPC219286
Intermediate Similarity	0.7672	NPC99557
Intermediate Similarity	0.7667	NPC62867
Intermediate Similarity	0.7667	NPC177962
Intermediate Similarity	0.7667	NPC471179
Intermediate Similarity	0.7667	NPC228425
Intermediate Similarity	0.7661	NPC323074
Intermediate Similarity	0.7647	NPC141782
Intermediate Similarity	0.7647	NPC13482
Intermediate Similarity	0.7642	NPC299180
Intermediate Similarity	0.7642	NPC477136
Intermediate Similarity	0.7632	NPC72729
Intermediate Similarity	0.7623	NPC84999
Intermediate Similarity	0.7623	NPC35797
Intermediate Similarity	0.7623	NPC192948
Intermediate Similarity	0.7623	NPC246760
Intermediate Similarity	0.7611	NPC77492
Intermediate Similarity	0.7611	NPC6597
Intermediate Similarity	0.7611	NPC79241
Intermediate Similarity	0.7603	NPC23804
Intermediate Similarity	0.7586	NPC272029
Intermediate Similarity	0.7583	NPC266937
Intermediate Similarity	0.7583	NPC224527
Intermediate Similarity	0.7583	NPC77772
Intermediate Similarity	0.7583	NPC470770
Intermediate Similarity	0.7565	NPC252105
Intermediate Similarity	0.7563	NPC314187
Intermediate Similarity	0.7561	NPC308311
Intermediate Similarity	0.7561	NPC38893
Intermediate Similarity	0.7561	NPC477137
Intermediate Similarity	0.7561	NPC219112
Intermediate Similarity	0.7542	NPC320439
Intermediate Similarity	0.7541	NPC249270
Intermediate Similarity	0.7541	NPC268160
Intermediate Similarity	0.7541	NPC107240
Intermediate Similarity	0.7522	NPC312132
Intermediate Similarity	0.7522	NPC473388
Intermediate Similarity	0.7522	NPC259512
Intermediate Similarity	0.7522	NPC82664
Intermediate Similarity	0.7522	NPC132271
Intermediate Similarity	0.7522	NPC292730
Intermediate Similarity	0.7522	NPC216520
Intermediate Similarity	0.7521	NPC302371
Intermediate Similarity	0.752	NPC93071
Intermediate Similarity	0.752	NPC126002
Intermediate Similarity	0.75	NPC474149
Intermediate Similarity	0.75	NPC289769
Intermediate Similarity	0.75	NPC470760
Intermediate Similarity	0.75	NPC304510
Intermediate Similarity	0.75	NPC44732
Intermediate Similarity	0.75	NPC172219
Intermediate Similarity	0.748	NPC147179
Intermediate Similarity	0.7479	NPC262365
Intermediate Similarity	0.7478	NPC225506
Intermediate Similarity	0.7459	NPC117846
Intermediate Similarity	0.7459	NPC317869
Intermediate Similarity	0.7459	NPC263753
Intermediate Similarity	0.7459	NPC322239
Intermediate Similarity	0.7456	NPC156313
Intermediate Similarity	0.744	NPC471671
Intermediate Similarity	0.7438	NPC308689
Intermediate Similarity	0.7436	NPC323810
Intermediate Similarity	0.7436	NPC475225
Intermediate Similarity	0.7434	NPC8392
Intermediate Similarity	0.7434	NPC32714
Intermediate Similarity	0.7434	NPC26244
Intermediate Similarity	0.7422	NPC297057
Intermediate Similarity	0.7422	NPC71094
Intermediate Similarity	0.7419	NPC115808
Intermediate Similarity	0.7419	NPC308828
Intermediate Similarity	0.7419	NPC141001
Intermediate Similarity	0.7417	NPC33728
Intermediate Similarity	0.7417	NPC19808
Intermediate Similarity	0.7414	NPC477685
Intermediate Similarity	0.7414	NPC12221
Intermediate Similarity	0.7411	NPC271440
Intermediate Similarity	0.7402	NPC259703
Intermediate Similarity	0.7402	NPC32322
Intermediate Similarity	0.7402	NPC241001
Intermediate Similarity	0.7402	NPC129176
Intermediate Similarity	0.7398	NPC12656
Intermediate Similarity	0.7398	NPC471534
Intermediate Similarity	0.7391	NPC33675
Intermediate Similarity	0.7391	NPC92730
Intermediate Similarity	0.7391	NPC252821
Intermediate Similarity	0.7391	NPC122005
Intermediate Similarity	0.7391	NPC299762
Intermediate Similarity	0.7381	NPC469644
Intermediate Similarity	0.7377	NPC166995
Intermediate Similarity	0.7377	NPC43525
Intermediate Similarity	0.7373	NPC47284
Intermediate Similarity	0.736	NPC16030
Intermediate Similarity	0.735	NPC108497
Intermediate Similarity	0.735	NPC168393
Intermediate Similarity	0.735	NPC19856
Intermediate Similarity	0.735	NPC235762
Intermediate Similarity	0.735	NPC233827
Intermediate Similarity	0.735	NPC471228
Intermediate Similarity	0.7345	NPC76938
Intermediate Similarity	0.7345	NPC151715
Intermediate Similarity	0.7345	NPC128062
Intermediate Similarity	0.7345	NPC152415
Intermediate Similarity	0.7345	NPC245187
Intermediate Similarity	0.7344	NPC237667
Intermediate Similarity	0.7339	NPC474486
Intermediate Similarity	0.7339	NPC283169
Intermediate Similarity	0.7333	NPC61885
Intermediate Similarity	0.7333	NPC63698
Intermediate Similarity	0.7333	NPC174981
Intermediate Similarity	0.7328	NPC248396
Intermediate Similarity	0.7328	NPC129373
Intermediate Similarity	0.7328	NPC48730
Intermediate Similarity	0.7323	NPC478121
Intermediate Similarity	0.7323	NPC260832
Intermediate Similarity	0.7323	NPC135467
Intermediate Similarity	0.7317	NPC35344
Intermediate Similarity	0.7317	NPC141003
Intermediate Similarity	0.7311	NPC469913
Intermediate Similarity	0.7311	NPC54765
Intermediate Similarity	0.7311	NPC53740
Intermediate Similarity	0.7311	NPC155072
Intermediate Similarity	0.7304	NPC107619
Intermediate Similarity	0.7304	NPC225464
Intermediate Similarity	0.7302	NPC154030
Intermediate Similarity	0.7302	NPC206
Intermediate Similarity	0.7302	NPC9592
Intermediate Similarity	0.7302	NPC469609
Intermediate Similarity	0.7302	NPC63010
Intermediate Similarity	0.7302	NPC48781
Intermediate Similarity	0.7295	NPC476632
Intermediate Similarity	0.7295	NPC165770
Intermediate Similarity	0.7295	NPC225679
Intermediate Similarity	0.7295	NPC4493
Intermediate Similarity	0.7295	NPC322753
Intermediate Similarity	0.7288	NPC475580
Intermediate Similarity	0.7287	NPC152946
Intermediate Similarity	0.7287	NPC176208
Intermediate Similarity	0.7287	NPC121168
Intermediate Similarity	0.7281	NPC144682
Intermediate Similarity	0.728	NPC137496
Intermediate Similarity	0.728	NPC474358
Intermediate Similarity	0.728	NPC247858
Intermediate Similarity	0.728	NPC257540
Intermediate Similarity	0.728	NPC154511
Intermediate Similarity	0.728	NPC474387
Intermediate Similarity	0.728	NPC261973
Intermediate Similarity	0.7273	NPC254833
Intermediate Similarity	0.7273	NPC258056
Intermediate Similarity	0.7273	NPC228343
Intermediate Similarity	0.7273	NPC299568
Intermediate Similarity	0.7273	NPC186385
Intermediate Similarity	0.7273	NPC476536
Intermediate Similarity	0.7266	NPC24125
Intermediate Similarity	0.7265	NPC80800
Intermediate Similarity	0.7258	NPC473137
Intermediate Similarity	0.7257	NPC94139
Intermediate Similarity	0.7257	NPC147284
Intermediate Similarity	0.7257	NPC306884
Intermediate Similarity	0.7257	NPC162314
Intermediate Similarity	0.7257	NPC3358
Intermediate Similarity	0.7257	NPC210497
Intermediate Similarity	0.725	NPC232523
Intermediate Similarity	0.725	NPC27252
Intermediate Similarity	0.725	NPC204901
Intermediate Similarity	0.725	NPC158253
Intermediate Similarity	0.725	NPC472979
Intermediate Similarity	0.725	NPC472980
Intermediate Similarity	0.725	NPC66834
Intermediate Similarity	0.7244	NPC176893
Intermediate Similarity	0.7241	NPC260775

Drug Structure

NPD7325 OpenBabel08211711362D 36 37 0 0 0 0 0 0 0 0999 V2000 4.3816 -5.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -5.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -5.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -3.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9737 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 0.0000 -1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 26 2 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 29 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 28 30 2 3 0 0 0 28 31 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000265
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	166558
ChEBI
CAS Number

Drug Properties

Molecular Weight	501.29
ALogP	1.7787
MLogP	3.99
XLogP	11.639
HDA	4
HBD	1
Rotatable Bonds	21
TPSA	84.34
RO5 Violation	1