NPASS drugs

Drug Information

Drug ID:	NPD7839
Drug Name:	discodermolide, Novartis
Molecular Formula:	C33H55NO8
Canonical SMILES:	C=C/C=C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C/C(=C[C@@H]([C@H]([C@H](/C=C[C@H](C[C@@H]1OC(=O)[C@@H]([C@H]([C@H]1C)O)C)O)C)O)C)/C)C)O)C)OC(=N)O)C
Standard InCHI:	InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
Standard InCHIKey:	AADVCYNFEREWOS-OBRABYBLSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7839

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	62
0.1-0.2	406
0.2-0.3	2185
0.3-0.4	5722
0.4-0.5	12374
0.5-0.6	6595
0.6-0.7	3354
0.7-0.8	182
0.8-0.85	2
0.85-0.9	3
0.9-0.95	1
0.95-1	4

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
High Similarity	1.0	NPC180722
High Similarity	1.0	NPC165332
High Similarity	1.0	NPC195645
High Similarity	0.9556	NPC5418
High Similarity	0.9101	NPC86005
High Similarity	0.8889	NPC477959
High Similarity	0.8646	NPC475438
High Similarity	0.8602	NPC313670
Intermediate Similarity	0.8043	NPC69469
Intermediate Similarity	0.802	NPC316250
Intermediate Similarity	0.7938	NPC472199
Intermediate Similarity	0.7917	NPC118193
Intermediate Similarity	0.7917	NPC256902
Intermediate Similarity	0.7857	NPC478036
Intermediate Similarity	0.7857	NPC478037
Intermediate Similarity	0.7788	NPC469869
Intermediate Similarity	0.7778	NPC472198
Intermediate Similarity	0.7755	NPC472197
Intermediate Similarity	0.7736	NPC193765
Intermediate Similarity	0.7736	NPC473807
Intermediate Similarity	0.7732	NPC97577
Intermediate Similarity	0.7714	NPC476740
Intermediate Similarity	0.7714	NPC476738
Intermediate Similarity	0.7692	NPC473816
Intermediate Similarity	0.7692	NPC309398
Intermediate Similarity	0.7692	NPC475367
Intermediate Similarity	0.7692	NPC474581
Intermediate Similarity	0.7692	NPC127526
Intermediate Similarity	0.7679	NPC313802
Intermediate Similarity	0.7679	NPC477515
Intermediate Similarity	0.7679	NPC67917
Intermediate Similarity	0.7679	NPC314268
Intermediate Similarity	0.7642	NPC315531
Intermediate Similarity	0.7604	NPC315395
Intermediate Similarity	0.7604	NPC316426
Intermediate Similarity	0.7604	NPC116575
Intermediate Similarity	0.7593	NPC477997
Intermediate Similarity	0.7576	NPC36491
Intermediate Similarity	0.7573	NPC469871
Intermediate Similarity	0.7573	NPC469870
Intermediate Similarity	0.7549	NPC40812
Intermediate Similarity	0.7525	NPC54905
Intermediate Similarity	0.7525	NPC314009
Intermediate Similarity	0.7523	NPC475608
Intermediate Similarity	0.7523	NPC21713
Intermediate Similarity	0.75	NPC315836
Intermediate Similarity	0.75	NPC121200
Intermediate Similarity	0.75	NPC313668
Intermediate Similarity	0.75	NPC476049
Intermediate Similarity	0.7476	NPC255592
Intermediate Similarity	0.7476	NPC261377
Intermediate Similarity	0.7476	NPC308567
Intermediate Similarity	0.7475	NPC477866
Intermediate Similarity	0.7475	NPC477865
Intermediate Similarity	0.7473	NPC239127
Intermediate Similarity	0.7449	NPC201046
Intermediate Similarity	0.7447	NPC315731
Intermediate Similarity	0.7429	NPC473596
Intermediate Similarity	0.7423	NPC475753
Intermediate Similarity	0.7419	NPC321728
Intermediate Similarity	0.7416	NPC320119
Intermediate Similarity	0.7414	NPC315783
Intermediate Similarity	0.7391	NPC281296
Intermediate Similarity	0.7383	NPC472749
Intermediate Similarity	0.7383	NPC472751
Intermediate Similarity	0.7374	NPC212598
Intermediate Similarity	0.7363	NPC255060
Intermediate Similarity	0.7353	NPC272050
Intermediate Similarity	0.7347	NPC316138
Intermediate Similarity	0.7347	NPC313658
Intermediate Similarity	0.7345	NPC475642
Intermediate Similarity	0.7333	NPC326024
Intermediate Similarity	0.7327	NPC320089
Intermediate Similarity	0.732	NPC474369
Intermediate Similarity	0.7308	NPC187761
Intermediate Similarity	0.7308	NPC203627
Intermediate Similarity	0.7308	NPC161855
Intermediate Similarity	0.7308	NPC83895
Intermediate Similarity	0.7292	NPC16488
Intermediate Similarity	0.729	NPC472748
Intermediate Similarity	0.729	NPC239162
Intermediate Similarity	0.7283	NPC474447
Intermediate Similarity	0.7283	NPC61863
Intermediate Similarity	0.7283	NPC12740
Intermediate Similarity	0.7283	NPC110461
Intermediate Similarity	0.7282	NPC473291
Intermediate Similarity	0.7264	NPC478156
Intermediate Similarity	0.7264	NPC313569
Intermediate Similarity	0.7263	NPC184208
Intermediate Similarity	0.7263	NPC8538
Intermediate Similarity	0.7255	NPC71589
Intermediate Similarity	0.7248	NPC475150
Intermediate Similarity	0.7245	NPC476982
Intermediate Similarity	0.7245	NPC477994
Intermediate Similarity	0.7245	NPC477993
Intermediate Similarity	0.7245	NPC122502
Intermediate Similarity	0.7245	NPC164393
Intermediate Similarity	0.7241	NPC183353
Intermediate Similarity	0.7241	NPC170880
Intermediate Similarity	0.7241	NPC469812
Intermediate Similarity	0.7238	NPC475053
Intermediate Similarity	0.7228	NPC470373
Intermediate Similarity	0.7228	NPC470379
Intermediate Similarity	0.7216	NPC70424
Intermediate Similarity	0.7216	NPC243618
Intermediate Similarity	0.7204	NPC107668
Intermediate Similarity	0.7203	NPC314451
Intermediate Similarity	0.7203	NPC314512
Intermediate Similarity	0.7203	NPC313333
Intermediate Similarity	0.7203	NPC313342
Intermediate Similarity	0.7196	NPC472747
Intermediate Similarity	0.7196	NPC472750
Intermediate Similarity	0.7184	NPC36954
Intermediate Similarity	0.7184	NPC300710
Intermediate Similarity	0.7182	NPC133625
Intermediate Similarity	0.7174	NPC199445
Intermediate Similarity	0.7174	NPC60718
Intermediate Similarity	0.7172	NPC199382
Intermediate Similarity	0.7172	NPC179659
Intermediate Similarity	0.7172	NPC471738
Intermediate Similarity	0.7158	NPC103634
Intermediate Similarity	0.7157	NPC472196
Intermediate Similarity	0.7157	NPC159092
Intermediate Similarity	0.7157	NPC238090
Intermediate Similarity	0.7157	NPC472195
Intermediate Similarity	0.7157	NPC109406
Intermediate Similarity	0.7155	NPC314482
Intermediate Similarity	0.7143	NPC469865
Intermediate Similarity	0.7143	NPC325627
Intermediate Similarity	0.7143	NPC471494
Intermediate Similarity	0.7143	NPC475653
Intermediate Similarity	0.7143	NPC242233
Intermediate Similarity	0.7143	NPC137033
Intermediate Similarity	0.713	NPC309190
Intermediate Similarity	0.7129	NPC476004
Intermediate Similarity	0.7129	NPC316228
Intermediate Similarity	0.7129	NPC474761
Intermediate Similarity	0.7115	NPC476315
Intermediate Similarity	0.7115	NPC288350
Intermediate Similarity	0.7115	NPC255410
Intermediate Similarity	0.7115	NPC173329
Intermediate Similarity	0.7103	NPC475091
Intermediate Similarity	0.7103	NPC66110
Intermediate Similarity	0.7103	NPC472754
Intermediate Similarity	0.71	NPC227379
Intermediate Similarity	0.71	NPC473151
Intermediate Similarity	0.71	NPC474471
Intermediate Similarity	0.71	NPC137368
Intermediate Similarity	0.7097	NPC469514
Intermediate Similarity	0.7097	NPC469880
Intermediate Similarity	0.7094	NPC475383
Intermediate Similarity	0.7094	NPC156379
Intermediate Similarity	0.7094	NPC473228
Intermediate Similarity	0.7094	NPC470829
Intermediate Similarity	0.7087	NPC159698
Intermediate Similarity	0.7083	NPC79277
Intermediate Similarity	0.7083	NPC475481
Intermediate Similarity	0.7075	NPC324667
Intermediate Similarity	0.7075	NPC474718
Intermediate Similarity	0.7071	NPC234038
Intermediate Similarity	0.7071	NPC198314
Intermediate Similarity	0.7071	NPC311163
Intermediate Similarity	0.7069	NPC241050
Intermediate Similarity	0.7065	NPC474551
Intermediate Similarity	0.7064	NPC478038
Intermediate Similarity	0.7059	NPC476075
Intermediate Similarity	0.7059	NPC476084
Intermediate Similarity	0.7059	NPC471324
Intermediate Similarity	0.7059	NPC206679
Intermediate Similarity	0.7059	NPC114172
Intermediate Similarity	0.7048	NPC472290
Intermediate Similarity	0.7048	NPC120299
Intermediate Similarity	0.7048	NPC471462
Intermediate Similarity	0.7043	NPC6531
Intermediate Similarity	0.7041	NPC196487
Intermediate Similarity	0.7041	NPC9868
Intermediate Similarity	0.7041	NPC474776
Intermediate Similarity	0.7041	NPC14575
Intermediate Similarity	0.7037	NPC472755
Intermediate Similarity	0.703	NPC106040
Intermediate Similarity	0.703	NPC115179
Intermediate Similarity	0.703	NPC295312
Intermediate Similarity	0.703	NPC474032
Intermediate Similarity	0.7021	NPC240170
Intermediate Similarity	0.7021	NPC120776
Intermediate Similarity	0.7019	NPC471142
Intermediate Similarity	0.701	NPC477385
Intermediate Similarity	0.701	NPC477390
Intermediate Similarity	0.701	NPC7414
Intermediate Similarity	0.7009	NPC62670
Intermediate Similarity	0.7009	NPC472753
Intermediate Similarity	0.7009	NPC116139
Remote Similarity	0.6991	NPC66108
Remote Similarity	0.6991	NPC174836
Remote Similarity	0.699	NPC476300
Remote Similarity	0.699	NPC475912
Remote Similarity	0.6983	NPC13710
Remote Similarity	0.6981	NPC244411
Remote Similarity	0.6975	NPC314629
Remote Similarity	0.6972	NPC231271

Drug Structure

NPD7839 OpenBabel08211712032D 48 48 0 0 1 0 0 0 0 0999 V2000 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 5.1962 -3.0000 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 -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 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 1 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 5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 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 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 19 3 1 6 0 0 0 19 28 1 0 0 0 0 20 4 1 1 0 0 0 20 31 1 0 0 0 0 21 5 1 1 0 0 0 21 28 1 0 0 0 0 22 6 1 1 0 0 0 22 29 1 0 0 0 0 23 7 1 6 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 8 1 1 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 25 9 1 1 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 14 1 6 0 0 0 26 35 1 0 0 0 0 27 17 1 1 0 0 0 27 41 1 0 0 0 0 28 36 1 1 0 0 0 29 37 1 1 0 0 0 30 38 1 6 0 0 0 31 42 1 6 0 0 0 32 39 2 0 0 0 0 32 41 1 0 0 0 0 33 34 2 0 0 0 0 33 40 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 40 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004598
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	593.39
ALogP	1.9202
MLogP	4.1
XLogP	4.72
HDA	9
HBD	6
Rotatable Bonds	30
TPSA	160.53
RO5 Violation	2