NPASS drugs

Drug Information

Drug ID:	NPD7330
Drug Name:	MDL-29311
Molecular Formula:	C29H44O2S2
Canonical SMILES:	CC(c1cc(SCSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C
Standard InCHI:	InChI=1S/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3
Standard InCHIKey:	GAABJUNZYPATIQ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7330

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	209
0.1-0.2	1409
0.2-0.3	3184
0.3-0.4	10073
0.4-0.5	6820
0.5-0.6	7738
0.6-0.7	1272
0.7-0.8	183
0.8-0.85	2
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	0.8158	NPC99557
Intermediate Similarity	0.8158	NPC219286
Intermediate Similarity	0.7838	NPC289769
Intermediate Similarity	0.7768	NPC144682
Intermediate Similarity	0.7739	NPC51015
Intermediate Similarity	0.7692	NPC138942
Intermediate Similarity	0.7672	NPC168829
Intermediate Similarity	0.7652	NPC225506
Intermediate Similarity	0.7607	NPC288411
Intermediate Similarity	0.7565	NPC252821
Intermediate Similarity	0.7565	NPC122005
Intermediate Similarity	0.7565	NPC92730
Intermediate Similarity	0.7541	NPC228425
Intermediate Similarity	0.7522	NPC152415
Intermediate Similarity	0.7521	NPC269212
Intermediate Similarity	0.7521	NPC296683
Intermediate Similarity	0.75	NPC306074
Intermediate Similarity	0.7479	NPC271274
Intermediate Similarity	0.7478	NPC225464
Intermediate Similarity	0.7456	NPC26244
Intermediate Similarity	0.7456	NPC222146
Intermediate Similarity	0.7436	NPC252105
Intermediate Similarity	0.7434	NPC271440
Intermediate Similarity	0.7417	NPC320439
Intermediate Similarity	0.7414	NPC275104
Intermediate Similarity	0.7398	NPC62867
Intermediate Similarity	0.7398	NPC177962
Intermediate Similarity	0.7395	NPC117115
Intermediate Similarity	0.7391	NPC473388
Intermediate Similarity	0.7377	NPC13482
Intermediate Similarity	0.7368	NPC151715
Intermediate Similarity	0.7368	NPC128062
Intermediate Similarity	0.7355	NPC470039
Intermediate Similarity	0.7355	NPC61885
Intermediate Similarity	0.7355	NPC262365
Intermediate Similarity	0.7355	NPC63698
Intermediate Similarity	0.7333	NPC155072
Intermediate Similarity	0.7328	NPC77492
Intermediate Similarity	0.7321	NPC70436
Intermediate Similarity	0.7317	NPC266937
Intermediate Similarity	0.7317	NPC176279
Intermediate Similarity	0.7317	NPC470770
Intermediate Similarity	0.7317	NPC260323
Intermediate Similarity	0.7317	NPC95716
Intermediate Similarity	0.7317	NPC77772
Intermediate Similarity	0.7311	NPC238696
Intermediate Similarity	0.7304	NPC32714
Intermediate Similarity	0.7304	NPC8392
Intermediate Similarity	0.7302	NPC471668
Intermediate Similarity	0.728	NPC195922
Intermediate Similarity	0.7273	NPC151477
Intermediate Similarity	0.7265	NPC128723
Intermediate Similarity	0.7265	NPC299762
Intermediate Similarity	0.7265	NPC33675
Intermediate Similarity	0.7258	NPC250323
Intermediate Similarity	0.7258	NPC46940
Intermediate Similarity	0.725	NPC47284
Intermediate Similarity	0.7241	NPC216520
Intermediate Similarity	0.7241	NPC82664
Intermediate Similarity	0.7241	NPC132271
Intermediate Similarity	0.7241	NPC292730
Intermediate Similarity	0.7236	NPC141782
Intermediate Similarity	0.7236	NPC44732
Intermediate Similarity	0.7236	NPC132720
Intermediate Similarity	0.7227	NPC108497
Intermediate Similarity	0.7222	NPC469719
Intermediate Similarity	0.7222	NPC192948
Intermediate Similarity	0.7222	NPC35797
Intermediate Similarity	0.7217	NPC316301
Intermediate Similarity	0.7217	NPC27323
Intermediate Similarity	0.7217	NPC76938
Intermediate Similarity	0.7209	NPC475245
Intermediate Similarity	0.7203	NPC248396
Intermediate Similarity	0.7203	NPC211885
Intermediate Similarity	0.7203	NPC129373
Intermediate Similarity	0.7203	NPC48730
Intermediate Similarity	0.72	NPC35344
Intermediate Similarity	0.72	NPC141003
Intermediate Similarity	0.7193	NPC45040
Intermediate Similarity	0.7193	NPC204210
Intermediate Similarity	0.719	NPC54765
Intermediate Similarity	0.719	NPC53740
Intermediate Similarity	0.719	NPC469913
Intermediate Similarity	0.7177	NPC4493
Intermediate Similarity	0.7177	NPC165770
Intermediate Similarity	0.7177	NPC151537
Intermediate Similarity	0.7177	NPC476632
Intermediate Similarity	0.7177	NPC308689
Intermediate Similarity	0.7177	NPC225679
Intermediate Similarity	0.7165	NPC38893
Intermediate Similarity	0.7165	NPC92
Intermediate Similarity	0.7165	NPC477137
Intermediate Similarity	0.7165	NPC141001
Intermediate Similarity	0.7165	NPC469663
Intermediate Similarity	0.7165	NPC308311
Intermediate Similarity	0.7154	NPC58865
Intermediate Similarity	0.7143	NPC12221
Intermediate Similarity	0.7143	NPC407
Intermediate Similarity	0.7143	NPC107240
Intermediate Similarity	0.7143	NPC307235
Intermediate Similarity	0.7143	NPC12656
Intermediate Similarity	0.7143	NPC268160
Intermediate Similarity	0.7143	NPC477685
Intermediate Similarity	0.7132	NPC93071
Intermediate Similarity	0.7132	NPC323074
Intermediate Similarity	0.7132	NPC126002
Intermediate Similarity	0.713	NPC162314
Intermediate Similarity	0.713	NPC94139
Intermediate Similarity	0.713	NPC147284
Intermediate Similarity	0.713	NPC210497
Intermediate Similarity	0.713	NPC3358
Intermediate Similarity	0.713	NPC306884
Intermediate Similarity	0.713	NPC55903
Intermediate Similarity	0.712	NPC43525
Intermediate Similarity	0.712	NPC228988
Intermediate Similarity	0.712	NPC286222
Intermediate Similarity	0.7119	NPC260775
Intermediate Similarity	0.7119	NPC78119
Intermediate Similarity	0.7119	NPC216468
Intermediate Similarity	0.7119	NPC51333
Intermediate Similarity	0.7119	NPC132078
Intermediate Similarity	0.7109	NPC477136
Intermediate Similarity	0.7109	NPC304510
Intermediate Similarity	0.7109	NPC172219
Intermediate Similarity	0.7107	NPC243677
Intermediate Similarity	0.7107	NPC474839
Intermediate Similarity	0.7105	NPC55561
Intermediate Similarity	0.7087	NPC147179
Intermediate Similarity	0.7077	NPC318581
Intermediate Similarity	0.7077	NPC325544
Intermediate Similarity	0.7077	NPC477037
Intermediate Similarity	0.7073	NPC95344
Intermediate Similarity	0.7073	NPC11554
Intermediate Similarity	0.7063	NPC23804
Intermediate Similarity	0.7063	NPC117846
Intermediate Similarity	0.7063	NPC715
Intermediate Similarity	0.7059	NPC294741
Intermediate Similarity	0.7059	NPC12931
Intermediate Similarity	0.7059	NPC72729
Intermediate Similarity	0.7059	NPC130756
Intermediate Similarity	0.7059	NPC70677
Intermediate Similarity	0.7059	NPC213730
Intermediate Similarity	0.7054	NPC206
Intermediate Similarity	0.7054	NPC471671
Intermediate Similarity	0.7054	NPC155393
Intermediate Similarity	0.7049	NPC21594
Intermediate Similarity	0.7049	NPC310456
Intermediate Similarity	0.7045	NPC297057
Intermediate Similarity	0.7043	NPC270547
Intermediate Similarity	0.7043	NPC155908
Intermediate Similarity	0.704	NPC224527
Intermediate Similarity	0.704	NPC469912
Intermediate Similarity	0.7034	NPC6597
Intermediate Similarity	0.7034	NPC156313
Intermediate Similarity	0.7034	NPC152097
Intermediate Similarity	0.7034	NPC79241
Intermediate Similarity	0.7031	NPC308828
Intermediate Similarity	0.7031	NPC154511
Intermediate Similarity	0.7031	NPC137496
Intermediate Similarity	0.7031	NPC474387
Intermediate Similarity	0.7031	NPC219112
Intermediate Similarity	0.7031	NPC474358
Intermediate Similarity	0.7031	NPC247858
Intermediate Similarity	0.7031	NPC257540
Intermediate Similarity	0.7025	NPC323810
Intermediate Similarity	0.7025	NPC272029
Intermediate Similarity	0.7025	NPC119860
Intermediate Similarity	0.7018	NPC177420
Intermediate Similarity	0.7018	NPC242240
Intermediate Similarity	0.7018	NPC123273
Intermediate Similarity	0.7018	NPC318325
Intermediate Similarity	0.7018	NPC280347
Intermediate Similarity	0.7018	NPC98772
Intermediate Similarity	0.7016	NPC33728
Intermediate Similarity	0.7016	NPC282855
Intermediate Similarity	0.7016	NPC26013
Intermediate Similarity	0.7016	NPC19808
Intermediate Similarity	0.7009	NPC274678
Intermediate Similarity	0.7008	NPC471534
Intermediate Similarity	0.7008	NPC473137
Intermediate Similarity	0.7	NPC40258
Intermediate Similarity	0.7	NPC469644
Intermediate Similarity	0.7	NPC151197
Intermediate Similarity	0.7	NPC7686
Intermediate Similarity	0.7	NPC91461
Remote Similarity	0.6992	NPC228737
Remote Similarity	0.6992	NPC53567
Remote Similarity	0.6984	NPC471179
Remote Similarity	0.6984	NPC166995
Remote Similarity	0.6984	NPC98372
Remote Similarity	0.6977	NPC16030
Remote Similarity	0.6967	NPC154899
Remote Similarity	0.6967	NPC246056
Remote Similarity	0.6967	NPC233396
Remote Similarity	0.6967	NPC134829
Remote Similarity	0.6967	NPC303141
Remote Similarity	0.6964	NPC286904
Remote Similarity	0.696	NPC208229
Remote Similarity	0.6957	NPC192
Remote Similarity	0.6953	NPC246760

Drug Structure

NPD7330 OpenBabel08211711362D 35 36 0 0 0 0 0 0 0 0999 V2000 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 3.8660 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 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.6340 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 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 5.1962 3.0000 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 1.7321 -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 4.3301 2.5000 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 5.1962 1.0000 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 0.0000 1.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 6.9282 3.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 29 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002894
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	488.28
ALogP	6.4909
MLogP	4.21
XLogP	10.882
HDA	0
HBD	2
Rotatable Bonds	22
TPSA	91.06
RO5 Violation	1