NPASS drugs

Drug Information

Drug ID:	NPD7435
Drug Name:	galarubicin
Molecular Formula:	C30H32FNO13
Canonical SMILES:	NCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2F)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11-,15-,22+,23+,28-,29-,30-/m0/s1
Standard InCHIKey:	CKXIPXAIFMTQCS-LRDUUELOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7435

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	244
0.1-0.2	1159
0.2-0.3	2476
0.3-0.4	5715
0.4-0.5	6808
0.5-0.6	4853
0.6-0.7	5476
0.7-0.8	3957
0.8-0.85	180
0.85-0.9	17
0.9-0.95	5
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
High Similarity	0.9402	NPC109403
High Similarity	0.9402	NPC314738
High Similarity	0.9402	NPC261012
High Similarity	0.9293	NPC316412
High Similarity	0.9293	NPC315351
High Similarity	0.8737	NPC42286
High Similarity	0.8723	NPC314672
High Similarity	0.8667	NPC315889
High Similarity	0.8656	NPC313452
High Similarity	0.8626	NPC478021
High Similarity	0.8611	NPC478022
High Similarity	0.8611	NPC478020
High Similarity	0.8608	NPC314941
High Similarity	0.8602	NPC477860
High Similarity	0.8602	NPC315221
High Similarity	0.8602	NPC475161
High Similarity	0.8587	NPC470667
High Similarity	0.8587	NPC186800
High Similarity	0.8579	NPC294501
High Similarity	0.8579	NPC183441
High Similarity	0.8541	NPC102053
High Similarity	0.8505	NPC131405
Intermediate Similarity	0.8497	NPC313274
Intermediate Similarity	0.8486	NPC68381
Intermediate Similarity	0.8474	NPC205721
Intermediate Similarity	0.845	NPC315253
Intermediate Similarity	0.8449	NPC153578
Intermediate Similarity	0.8449	NPC299149
Intermediate Similarity	0.8449	NPC114257
Intermediate Similarity	0.8449	NPC58538
Intermediate Similarity	0.8449	NPC277710
Intermediate Similarity	0.8441	NPC176246
Intermediate Similarity	0.8441	NPC46958
Intermediate Similarity	0.8441	NPC475246
Intermediate Similarity	0.8432	NPC203751
Intermediate Similarity	0.8432	NPC472054
Intermediate Similarity	0.8432	NPC85368
Intermediate Similarity	0.8424	NPC470580
Intermediate Similarity	0.8421	NPC105591
Intermediate Similarity	0.8407	NPC178281
Intermediate Similarity	0.8389	NPC284495
Intermediate Similarity	0.8387	NPC3718
Intermediate Similarity	0.8387	NPC470583
Intermediate Similarity	0.8387	NPC19056
Intermediate Similarity	0.8378	NPC5029
Intermediate Similarity	0.8378	NPC271385
Intermediate Similarity	0.8378	NPC111536
Intermediate Similarity	0.8378	NPC76128
Intermediate Similarity	0.8378	NPC30432
Intermediate Similarity	0.8378	NPC270027
Intermediate Similarity	0.837	NPC175477
Intermediate Similarity	0.8368	NPC87583
Intermediate Similarity	0.8351	NPC72783
Intermediate Similarity	0.8351	NPC84494
Intermediate Similarity	0.8351	NPC245059
Intermediate Similarity	0.8342	NPC289876
Intermediate Similarity	0.8342	NPC475233
Intermediate Similarity	0.8333	NPC65118
Intermediate Similarity	0.8333	NPC470438
Intermediate Similarity	0.8324	NPC298778
Intermediate Similarity	0.8316	NPC224557
Intermediate Similarity	0.8316	NPC292706
Intermediate Similarity	0.8308	NPC108487
Intermediate Similarity	0.8307	NPC164047
Intermediate Similarity	0.8307	NPC470448
Intermediate Similarity	0.8307	NPC470452
Intermediate Similarity	0.8307	NPC470453
Intermediate Similarity	0.8307	NPC208069
Intermediate Similarity	0.8306	NPC470735
Intermediate Similarity	0.8306	NPC329647
Intermediate Similarity	0.8298	NPC266513
Intermediate Similarity	0.8298	NPC470581
Intermediate Similarity	0.8298	NPC115447
Intermediate Similarity	0.8298	NPC470582
Intermediate Similarity	0.8297	NPC101116
Intermediate Similarity	0.8297	NPC212099
Intermediate Similarity	0.8297	NPC97637
Intermediate Similarity	0.8297	NPC187934
Intermediate Similarity	0.8297	NPC278329
Intermediate Similarity	0.8297	NPC146837
Intermediate Similarity	0.829	NPC48474
Intermediate Similarity	0.8289	NPC70862
Intermediate Similarity	0.8289	NPC199533
Intermediate Similarity	0.8289	NPC470454
Intermediate Similarity	0.828	NPC473113
Intermediate Similarity	0.8278	NPC206641
Intermediate Similarity	0.8278	NPC208651
Intermediate Similarity	0.8272	NPC241847
Intermediate Similarity	0.827	NPC222455
Intermediate Similarity	0.827	NPC246274
Intermediate Similarity	0.8263	NPC473717
Intermediate Similarity	0.8263	NPC473631
Intermediate Similarity	0.8263	NPC293227
Intermediate Similarity	0.8263	NPC475662
Intermediate Similarity	0.8256	NPC316274
Intermediate Similarity	0.8256	NPC282474
Intermediate Similarity	0.8256	NPC314687
Intermediate Similarity	0.8256	NPC470200
Intermediate Similarity	0.8256	NPC470197
Intermediate Similarity	0.8256	NPC470195
Intermediate Similarity	0.8256	NPC470193
Intermediate Similarity	0.8256	NPC470198
Intermediate Similarity	0.8256	NPC470194
Intermediate Similarity	0.8256	NPC470196
Intermediate Similarity	0.8254	NPC283980
Intermediate Similarity	0.8254	NPC187441
Intermediate Similarity	0.8235	NPC98776
Intermediate Similarity	0.8235	NPC199357
Intermediate Similarity	0.8216	NPC63470
Intermediate Similarity	0.8214	NPC133775
Intermediate Similarity	0.8211	NPC85316
Intermediate Similarity	0.8211	NPC197357
Intermediate Similarity	0.8207	NPC478026
Intermediate Similarity	0.8201	NPC83331
Intermediate Similarity	0.8191	NPC474345
Intermediate Similarity	0.8191	NPC63105
Intermediate Similarity	0.8182	NPC315619
Intermediate Similarity	0.8177	NPC473686
Intermediate Similarity	0.8177	NPC475220
Intermediate Similarity	0.8177	NPC221140
Intermediate Similarity	0.8177	NPC229817
Intermediate Similarity	0.8177	NPC475352
Intermediate Similarity	0.8173	NPC252156
Intermediate Similarity	0.8172	NPC137460
Intermediate Similarity	0.8172	NPC473095
Intermediate Similarity	0.8172	NPC473096
Intermediate Similarity	0.8167	NPC3449
Intermediate Similarity	0.8158	NPC212290
Intermediate Similarity	0.8154	NPC314459
Intermediate Similarity	0.8154	NPC470199
Intermediate Similarity	0.8152	NPC17432
Intermediate Similarity	0.8148	NPC76112
Intermediate Similarity	0.8148	NPC92403
Intermediate Similarity	0.8148	NPC170018
Intermediate Similarity	0.8148	NPC66820
Intermediate Similarity	0.8138	NPC213052
Intermediate Similarity	0.8138	NPC470336
Intermediate Similarity	0.8138	NPC470335
Intermediate Similarity	0.8132	NPC53139
Intermediate Similarity	0.8128	NPC280385
Intermediate Similarity	0.8122	NPC283480
Intermediate Similarity	0.8122	NPC148323
Intermediate Similarity	0.8118	NPC103633
Intermediate Similarity	0.8118	NPC473094
Intermediate Similarity	0.8112	NPC314020
Intermediate Similarity	0.8108	NPC280923
Intermediate Similarity	0.8108	NPC99216
Intermediate Similarity	0.8105	NPC470334
Intermediate Similarity	0.8105	NPC477682
Intermediate Similarity	0.8105	NPC477683
Intermediate Similarity	0.8103	NPC264302
Intermediate Similarity	0.8098	NPC216752
Intermediate Similarity	0.8095	NPC146803
Intermediate Similarity	0.8085	NPC477836
Intermediate Similarity	0.8075	NPC259905
Intermediate Similarity	0.8073	NPC478001
Intermediate Similarity	0.8073	NPC475656
Intermediate Similarity	0.8073	NPC475148
Intermediate Similarity	0.8073	NPC36138
Intermediate Similarity	0.8066	NPC82190
Intermediate Similarity	0.8066	NPC192219
Intermediate Similarity	0.8066	NPC174599
Intermediate Similarity	0.8065	NPC178851
Intermediate Similarity	0.8053	NPC314489
Intermediate Similarity	0.8053	NPC472382
Intermediate Similarity	0.8053	NPC232818
Intermediate Similarity	0.8053	NPC198893
Intermediate Similarity	0.8053	NPC472380
Intermediate Similarity	0.8053	NPC472384
Intermediate Similarity	0.8042	NPC229051
Intermediate Similarity	0.8042	NPC154986
Intermediate Similarity	0.8041	NPC174486
Intermediate Similarity	0.8033	NPC57072
Intermediate Similarity	0.8033	NPC231475
Intermediate Similarity	0.8032	NPC469344
Intermediate Similarity	0.8032	NPC76047
Intermediate Similarity	0.8032	NPC241874
Intermediate Similarity	0.8032	NPC210808
Intermediate Similarity	0.8032	NPC313304
Intermediate Similarity	0.8032	NPC199079
Intermediate Similarity	0.8031	NPC148710
Intermediate Similarity	0.8031	NPC470416
Intermediate Similarity	0.8031	NPC106700
Intermediate Similarity	0.8031	NPC75574
Intermediate Similarity	0.8011	NPC205172
Intermediate Similarity	0.8011	NPC209393
Intermediate Similarity	0.8011	NPC470408
Intermediate Similarity	0.8011	NPC472049
Intermediate Similarity	0.8011	NPC218870
Intermediate Similarity	0.8011	NPC297404
Intermediate Similarity	0.8011	NPC474622
Intermediate Similarity	0.8011	NPC11608
Intermediate Similarity	0.8011	NPC182921
Intermediate Similarity	0.8011	NPC474621
Intermediate Similarity	0.8011	NPC474824
Intermediate Similarity	0.801	NPC472387
Intermediate Similarity	0.801	NPC35167
Intermediate Similarity	0.801	NPC168584
Intermediate Similarity	0.801	NPC47191
Intermediate Similarity	0.8	NPC264735

Drug Structure

NPD7435 OpenBabel08211712022D 52 56 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 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 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -4.0981 -1.3660 0.0000 C 0 0 0 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 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 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 -4.3301 1.5000 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 -2.5981 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 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 -2.2321 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 1 1 6 0 0 0 11 23 1 0 0 0 0 11 44 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 2 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 1 0 0 0 16 33 2 0 0 0 0 17 34 2 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 31 1 6 0 0 0 23 28 1 0 0 0 0 23 35 1 6 0 0 0 24 36 2 0 0 0 0 25 37 1 0 0 0 0 26 38 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 6 0 0 0 29 44 1 0 0 0 0 29 45 1 1 0 0 0 30 16 1 6 0 0 0 30 41 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 35 48 1 0 0 0 0 37 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008216
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	633.19
ALogP	-3.7462
MLogP	3.11
XLogP	-2.103
HDA	11
HBD	6
Rotatable Bonds	18
TPSA	232.37
RO5 Violation	2