NPASS drugs

Drug Information

Drug ID:	NPD6784
Drug Name:
Molecular Formula:	C27H30Cl2O6
Canonical SMILES:	ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl
Standard InCHI:	InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18?,19+,21+,24+,25+,26+,27+/m1/s1
Standard InCHIKey:	WOFMFGQZHJDGCX-GMAXYDNZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6784

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	293
0.1-0.2	1261
0.2-0.3	2221
0.3-0.4	4603
0.4-0.5	8704
0.5-0.6	6728
0.6-0.7	6529
0.7-0.8	536
0.8-0.85	15
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	0.8256	NPC472823
Intermediate Similarity	0.8229	NPC475779
Intermediate Similarity	0.8176	NPC246164
Intermediate Similarity	0.8114	NPC283209
Intermediate Similarity	0.8092	NPC304692
Intermediate Similarity	0.8092	NPC194499
Intermediate Similarity	0.807	NPC294511
Intermediate Similarity	0.807	NPC121615
Intermediate Similarity	0.8068	NPC261184
Intermediate Similarity	0.8059	NPC228842
Intermediate Similarity	0.8035	NPC104736
Intermediate Similarity	0.8012	NPC272590
Intermediate Similarity	0.8011	NPC285567
Intermediate Similarity	0.8011	NPC167340
Intermediate Similarity	0.8	NPC287559
Intermediate Similarity	0.7989	NPC195954
Intermediate Similarity	0.7989	NPC88007
Intermediate Similarity	0.7988	NPC471174
Intermediate Similarity	0.7978	NPC478179
Intermediate Similarity	0.7977	NPC92979
Intermediate Similarity	0.7955	NPC18986
Intermediate Similarity	0.7955	NPC68848
Intermediate Similarity	0.7955	NPC197596
Intermediate Similarity	0.7953	NPC212257
Intermediate Similarity	0.7944	NPC285227
Intermediate Similarity	0.7943	NPC473368
Intermediate Similarity	0.7943	NPC84349
Intermediate Similarity	0.7931	NPC41880
Intermediate Similarity	0.7921	NPC478178
Intermediate Similarity	0.7921	NPC121995
Intermediate Similarity	0.791	NPC476035
Intermediate Similarity	0.791	NPC14499
Intermediate Similarity	0.791	NPC224394
Intermediate Similarity	0.791	NPC663
Intermediate Similarity	0.791	NPC475039
Intermediate Similarity	0.7895	NPC234494
Intermediate Similarity	0.7886	NPC7059
Intermediate Similarity	0.7882	NPC216755
Intermediate Similarity	0.7882	NPC71821
Intermediate Similarity	0.7877	NPC473753
Intermediate Similarity	0.7877	NPC473766
Intermediate Similarity	0.7874	NPC296807
Intermediate Similarity	0.7874	NPC75310
Intermediate Similarity	0.7874	NPC155939
Intermediate Similarity	0.7874	NPC141538
Intermediate Similarity	0.7869	NPC478177
Intermediate Similarity	0.7861	NPC33938
Intermediate Similarity	0.7857	NPC236004
Intermediate Similarity	0.7857	NPC471437
Intermediate Similarity	0.7853	NPC79571
Intermediate Similarity	0.7853	NPC5079
Intermediate Similarity	0.7849	NPC242068
Intermediate Similarity	0.7849	NPC470997
Intermediate Similarity	0.7849	NPC247563
Intermediate Similarity	0.7841	NPC116639
Intermediate Similarity	0.7809	NPC234660
Intermediate Similarity	0.7809	NPC51568
Intermediate Similarity	0.7798	NPC263337
Intermediate Similarity	0.7797	NPC470789
Intermediate Similarity	0.7797	NPC8389
Intermediate Similarity	0.779	NPC470995
Intermediate Similarity	0.779	NPC118086
Intermediate Similarity	0.7784	NPC197137
Intermediate Similarity	0.7784	NPC201370
Intermediate Similarity	0.7784	NPC473983
Intermediate Similarity	0.7784	NPC148374
Intermediate Similarity	0.7778	NPC476861
Intermediate Similarity	0.7778	NPC476850
Intermediate Similarity	0.7771	NPC472785
Intermediate Similarity	0.7771	NPC214541
Intermediate Similarity	0.7771	NPC44675
Intermediate Similarity	0.7765	NPC56358
Intermediate Similarity	0.7765	NPC476856
Intermediate Similarity	0.7765	NPC123088
Intermediate Similarity	0.7765	NPC476858
Intermediate Similarity	0.7765	NPC476857
Intermediate Similarity	0.7765	NPC276551
Intermediate Similarity	0.776	NPC469576
Intermediate Similarity	0.776	NPC94763
Intermediate Similarity	0.7759	NPC470996
Intermediate Similarity	0.7759	NPC475777
Intermediate Similarity	0.7754	NPC105395
Intermediate Similarity	0.7753	NPC188649
Intermediate Similarity	0.7753	NPC69028
Intermediate Similarity	0.7753	NPC471003
Intermediate Similarity	0.7753	NPC5741
Intermediate Similarity	0.7747	NPC475641
Intermediate Similarity	0.7747	NPC475237
Intermediate Similarity	0.774	NPC475967
Intermediate Similarity	0.774	NPC477403
Intermediate Similarity	0.774	NPC474611
Intermediate Similarity	0.774	NPC140952
Intermediate Similarity	0.7733	NPC93666
Intermediate Similarity	0.7725	NPC202260
Intermediate Similarity	0.7722	NPC470875
Intermediate Similarity	0.7722	NPC23387
Intermediate Similarity	0.7717	NPC469633
Intermediate Similarity	0.7714	NPC282793
Intermediate Similarity	0.7709	NPC165218
Intermediate Similarity	0.7709	NPC292389
Intermediate Similarity	0.7709	NPC288602
Intermediate Similarity	0.7709	NPC477405
Intermediate Similarity	0.7709	NPC469338
Intermediate Similarity	0.7709	NPC88841
Intermediate Similarity	0.7706	NPC251865
Intermediate Similarity	0.7705	NPC469848
Intermediate Similarity	0.7701	NPC472787
Intermediate Similarity	0.7697	NPC477402
Intermediate Similarity	0.7697	NPC335761
Intermediate Similarity	0.7697	NPC25255
Intermediate Similarity	0.7692	NPC44602
Intermediate Similarity	0.7692	NPC121158
Intermediate Similarity	0.7692	NPC302392
Intermediate Similarity	0.7692	NPC88593
Intermediate Similarity	0.7688	NPC471001
Intermediate Similarity	0.7688	NPC470998
Intermediate Similarity	0.7688	NPC211625
Intermediate Similarity	0.7688	NPC125182
Intermediate Similarity	0.7688	NPC472654
Intermediate Similarity	0.7688	NPC69647
Intermediate Similarity	0.7684	NPC261597
Intermediate Similarity	0.7684	NPC1408
Intermediate Similarity	0.7684	NPC81405
Intermediate Similarity	0.7684	NPC470118
Intermediate Similarity	0.7684	NPC246841
Intermediate Similarity	0.768	NPC472784
Intermediate Similarity	0.768	NPC476853
Intermediate Similarity	0.768	NPC310572
Intermediate Similarity	0.768	NPC472764
Intermediate Similarity	0.768	NPC270312
Intermediate Similarity	0.7679	NPC56197
Intermediate Similarity	0.7676	NPC472665
Intermediate Similarity	0.7674	NPC255414
Intermediate Similarity	0.7674	NPC302987
Intermediate Similarity	0.767	NPC469966
Intermediate Similarity	0.767	NPC472786
Intermediate Similarity	0.767	NPC25351
Intermediate Similarity	0.7667	NPC469849
Intermediate Similarity	0.7667	NPC476860
Intermediate Similarity	0.7667	NPC470940
Intermediate Similarity	0.7663	NPC471632
Intermediate Similarity	0.7661	NPC185456
Intermediate Similarity	0.7657	NPC472672
Intermediate Similarity	0.7654	NPC471166
Intermediate Similarity	0.7654	NPC193798
Intermediate Similarity	0.7654	NPC329938
Intermediate Similarity	0.7654	NPC472767
Intermediate Similarity	0.7654	NPC117986
Intermediate Similarity	0.7654	NPC471167
Intermediate Similarity	0.765	NPC159232
Intermediate Similarity	0.7647	NPC243577
Intermediate Similarity	0.7644	NPC196846
Intermediate Similarity	0.7637	NPC296558
Intermediate Similarity	0.7637	NPC242334
Intermediate Similarity	0.7637	NPC471397
Intermediate Similarity	0.7637	NPC472765
Intermediate Similarity	0.7637	NPC327922
Intermediate Similarity	0.7637	NPC472766
Intermediate Similarity	0.7627	NPC209364
Intermediate Similarity	0.7627	NPC60973
Intermediate Similarity	0.7624	NPC149945
Intermediate Similarity	0.7624	NPC214600
Intermediate Similarity	0.7624	NPC277618
Intermediate Similarity	0.7616	NPC471292
Intermediate Similarity	0.7614	NPC237259
Intermediate Similarity	0.7614	NPC114880
Intermediate Similarity	0.7614	NPC302054
Intermediate Similarity	0.7614	NPC98206
Intermediate Similarity	0.7614	NPC34421
Intermediate Similarity	0.7614	NPC253201
Intermediate Similarity	0.7614	NPC178932
Intermediate Similarity	0.7611	NPC472780
Intermediate Similarity	0.7611	NPC472783
Intermediate Similarity	0.7611	NPC471168
Intermediate Similarity	0.7611	NPC134254
Intermediate Similarity	0.7611	NPC39986
Intermediate Similarity	0.7611	NPC302369
Intermediate Similarity	0.7605	NPC307401
Intermediate Similarity	0.7602	NPC238843
Intermediate Similarity	0.7602	NPC199044
Intermediate Similarity	0.76	NPC116717
Intermediate Similarity	0.7598	NPC333139
Intermediate Similarity	0.7598	NPC472299
Intermediate Similarity	0.7598	NPC472653
Intermediate Similarity	0.7596	NPC472659
Intermediate Similarity	0.7594	NPC470938
Intermediate Similarity	0.7584	NPC475066
Intermediate Similarity	0.7584	NPC472283
Intermediate Similarity	0.7584	NPC36655
Intermediate Similarity	0.7584	NPC286722
Intermediate Similarity	0.7584	NPC214495
Intermediate Similarity	0.7584	NPC470119
Intermediate Similarity	0.7584	NPC187149
Intermediate Similarity	0.7582	NPC472775
Intermediate Similarity	0.7582	NPC472282
Intermediate Similarity	0.7582	NPC476224
Intermediate Similarity	0.7582	NPC472651
Intermediate Similarity	0.7582	NPC173516
Intermediate Similarity	0.7582	NPC472774
Intermediate Similarity	0.7574	NPC67003

Drug Structure

NPD6784 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 0.8358 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 1.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 -3.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.9311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0357 -1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -0.4664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6140 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2695 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -1.8643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8065 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -1.8646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8072 -0.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4212 -1.3985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2723 -1.6642 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -3.3165 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -3.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -3.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 27 1 1 0 0 0 16 24 1 0 0 0 0 17 30 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 6 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 26 1 6 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 1 0 0 0 26 29 1 1 0 0 0 27 22 1 6 0 0 0 27 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003835
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301227
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.14
ALogP	0.7403
MLogP	3.55
XLogP	3.583
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	93.81
RO5 Violation	0