NPASS drugs

Drug Information

Drug ID:	NPD7700
Drug Name:	sabarubicin
Molecular Formula:	C32H37NO13
Canonical SMILES:	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)C)O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2
Standard InCHI:	InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1
Standard InCHIKey:	VQHRZZISQVWPLK-UIRGBLDSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7700

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	220
0.1-0.2	986
0.2-0.3	2359
0.3-0.4	5649
0.4-0.5	7054
0.5-0.6	5950
0.6-0.7	6141
0.7-0.8	2440
0.8-0.85	59
0.85-0.9	23
0.9-0.95	6
0.95-1	3

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	0.9556	NPC109403
High Similarity	0.9556	NPC314738
High Similarity	0.9556	NPC261012
High Similarity	0.9444	NPC316412
High Similarity	0.9444	NPC315351
High Similarity	0.9235	NPC313274
High Similarity	0.9096	NPC315889
High Similarity	0.9076	NPC42286
High Similarity	0.9037	NPC314941
High Similarity	0.8824	NPC108487
High Similarity	0.8764	NPC478021
High Similarity	0.875	NPC478020
High Similarity	0.875	NPC478022
High Similarity	0.8723	NPC133775
High Similarity	0.8722	NPC470583
High Similarity	0.8722	NPC19056
High Similarity	0.8715	NPC294501
High Similarity	0.8715	NPC183441
High Similarity	0.8681	NPC72783
High Similarity	0.8626	NPC266513
High Similarity	0.8626	NPC470581
High Similarity	0.8626	NPC470582
High Similarity	0.8626	NPC115447
High Similarity	0.8619	NPC70862
High Similarity	0.8611	NPC270027
High Similarity	0.8603	NPC175477
High Similarity	0.8579	NPC187441
High Similarity	0.8579	NPC283980
High Similarity	0.8571	NPC176246
High Similarity	0.8571	NPC315253
High Similarity	0.8556	NPC470580
High Similarity	0.8525	NPC83331
Intermediate Similarity	0.8462	NPC65118
Intermediate Similarity	0.8387	NPC313452
Intermediate Similarity	0.8378	NPC58538
Intermediate Similarity	0.837	NPC102053
Intermediate Similarity	0.8362	NPC53139
Intermediate Similarity	0.8333	NPC470735
Intermediate Similarity	0.8333	NPC315221
Intermediate Similarity	0.8333	NPC478026
Intermediate Similarity	0.8333	NPC329647
Intermediate Similarity	0.8298	NPC87583
Intermediate Similarity	0.8284	NPC252156
Intermediate Similarity	0.827	NPC289876
Intermediate Similarity	0.827	NPC46958
Intermediate Similarity	0.827	NPC475246
Intermediate Similarity	0.8263	NPC314672
Intermediate Similarity	0.8261	NPC203751
Intermediate Similarity	0.8245	NPC292706
Intermediate Similarity	0.8245	NPC224557
Intermediate Similarity	0.8235	NPC477860
Intermediate Similarity	0.8235	NPC475161
Intermediate Similarity	0.8222	NPC187934
Intermediate Similarity	0.8222	NPC97637
Intermediate Similarity	0.8216	NPC3718
Intermediate Similarity	0.8202	NPC208651
Intermediate Similarity	0.8202	NPC206641
Intermediate Similarity	0.8191	NPC329790
Intermediate Similarity	0.8182	NPC299149
Intermediate Similarity	0.8182	NPC277710
Intermediate Similarity	0.8182	NPC153578
Intermediate Similarity	0.8182	NPC114257
Intermediate Similarity	0.8162	NPC85368
Intermediate Similarity	0.8154	NPC131405
Intermediate Similarity	0.8138	NPC85316
Intermediate Similarity	0.8138	NPC197357
Intermediate Similarity	0.8128	NPC313582
Intermediate Similarity	0.8111	NPC284495
Intermediate Similarity	0.8108	NPC271385
Intermediate Similarity	0.8108	NPC315619
Intermediate Similarity	0.8108	NPC76128
Intermediate Similarity	0.8108	NPC5029
Intermediate Similarity	0.8108	NPC30432
Intermediate Similarity	0.8108	NPC111536
Intermediate Similarity	0.8098	NPC246274
Intermediate Similarity	0.8093	NPC314687
Intermediate Similarity	0.809	NPC3449
Intermediate Similarity	0.8075	NPC475233
Intermediate Similarity	0.8045	NPC283480
Intermediate Similarity	0.8045	NPC148323
Intermediate Similarity	0.8043	NPC63470
Intermediate Similarity	0.8022	NPC146837
Intermediate Similarity	0.8022	NPC278329
Intermediate Similarity	0.8022	NPC101116
Intermediate Similarity	0.8022	NPC212099
Intermediate Similarity	0.8021	NPC470667
Intermediate Similarity	0.8021	NPC186800
Intermediate Similarity	0.8021	NPC68381
Intermediate Similarity	0.801	NPC316164
Intermediate Similarity	0.801	NPC241847
Intermediate Similarity	0.8	NPC222455
Intermediate Similarity	0.799	NPC314459
Intermediate Similarity	0.799	NPC470199
Intermediate Similarity	0.7989	NPC82190
Intermediate Similarity	0.7989	NPC174599
Intermediate Similarity	0.7989	NPC245059
Intermediate Similarity	0.7989	NPC192219
Intermediate Similarity	0.7989	NPC84494
Intermediate Similarity	0.7979	NPC198893
Intermediate Similarity	0.7979	NPC232818
Intermediate Similarity	0.7979	NPC314489
Intermediate Similarity	0.7969	NPC105591
Intermediate Similarity	0.7968	NPC213052
Intermediate Similarity	0.7968	NPC199357
Intermediate Similarity	0.7968	NPC470438
Intermediate Similarity	0.7968	NPC472054
Intermediate Similarity	0.7968	NPC98776
Intermediate Similarity	0.7947	NPC470453
Intermediate Similarity	0.7947	NPC470452
Intermediate Similarity	0.7947	NPC164047
Intermediate Similarity	0.7947	NPC470448
Intermediate Similarity	0.7947	NPC208069
Intermediate Similarity	0.7946	NPC103633
Intermediate Similarity	0.7944	NPC478027
Intermediate Similarity	0.794	NPC314946
Intermediate Similarity	0.7938	NPC48474
Intermediate Similarity	0.7935	NPC178281
Intermediate Similarity	0.7933	NPC474621
Intermediate Similarity	0.7933	NPC218870
Intermediate Similarity	0.7933	NPC205172
Intermediate Similarity	0.7933	NPC474824
Intermediate Similarity	0.7933	NPC470408
Intermediate Similarity	0.7933	NPC474622
Intermediate Similarity	0.7933	NPC209393
Intermediate Similarity	0.7933	NPC182921
Intermediate Similarity	0.7927	NPC205721
Intermediate Similarity	0.7926	NPC307754
Intermediate Similarity	0.7926	NPC223735
Intermediate Similarity	0.7917	NPC229817
Intermediate Similarity	0.7917	NPC475220
Intermediate Similarity	0.7917	NPC221140
Intermediate Similarity	0.7917	NPC475352
Intermediate Similarity	0.7917	NPC473686
Intermediate Similarity	0.7908	NPC470196
Intermediate Similarity	0.7908	NPC316274
Intermediate Similarity	0.7908	NPC470198
Intermediate Similarity	0.7908	NPC470197
Intermediate Similarity	0.7908	NPC470193
Intermediate Similarity	0.7908	NPC470195
Intermediate Similarity	0.7908	NPC282474
Intermediate Similarity	0.7908	NPC470200
Intermediate Similarity	0.7908	NPC470194
Intermediate Similarity	0.7906	NPC293227
Intermediate Similarity	0.7906	NPC473631
Intermediate Similarity	0.7906	NPC473717
Intermediate Similarity	0.7906	NPC475662
Intermediate Similarity	0.7906	NPC478001
Intermediate Similarity	0.7903	NPC137460
Intermediate Similarity	0.79	NPC314596
Intermediate Similarity	0.7895	NPC212290
Intermediate Similarity	0.7884	NPC170018
Intermediate Similarity	0.7884	NPC92403
Intermediate Similarity	0.7884	NPC66820
Intermediate Similarity	0.7884	NPC76112
Intermediate Similarity	0.788	NPC17432
Intermediate Similarity	0.7872	NPC470335
Intermediate Similarity	0.7872	NPC470336
Intermediate Similarity	0.7861	NPC298778
Intermediate Similarity	0.7849	NPC471295
Intermediate Similarity	0.7846	NPC264302
Intermediate Similarity	0.7845	NPC474861
Intermediate Similarity	0.7841	NPC285122
Intermediate Similarity	0.7838	NPC297404
Intermediate Similarity	0.7838	NPC11608
Intermediate Similarity	0.7835	NPC478035
Intermediate Similarity	0.7831	NPC63105
Intermediate Similarity	0.7831	NPC470454
Intermediate Similarity	0.7831	NPC146803
Intermediate Similarity	0.7831	NPC199533
Intermediate Similarity	0.7826	NPC216752
Intermediate Similarity	0.7812	NPC476203
Intermediate Similarity	0.7807	NPC259905
Intermediate Similarity	0.7807	NPC5319
Intermediate Similarity	0.7802	NPC257309
Intermediate Similarity	0.7796	NPC178851
Intermediate Similarity	0.7796	NPC70441
Intermediate Similarity	0.779	NPC266469
Intermediate Similarity	0.7789	NPC272656
Intermediate Similarity	0.7778	NPC474534
Intermediate Similarity	0.7778	NPC154986
Intermediate Similarity	0.7778	NPC168789
Intermediate Similarity	0.7778	NPC474533
Intermediate Similarity	0.7772	NPC148710
Intermediate Similarity	0.7766	NPC241874
Intermediate Similarity	0.7755	NPC321046
Intermediate Similarity	0.7755	NPC478034
Intermediate Similarity	0.7754	NPC107009
Intermediate Similarity	0.7754	NPC105414
Intermediate Similarity	0.7754	NPC470341
Intermediate Similarity	0.7754	NPC234497
Intermediate Similarity	0.7754	NPC324522
Intermediate Similarity	0.7754	NPC472058
Intermediate Similarity	0.7749	NPC470334
Intermediate Similarity	0.7749	NPC477683
Intermediate Similarity	0.7749	NPC477682
Intermediate Similarity	0.7747	NPC313299
Intermediate Similarity	0.7744	NPC473618
Intermediate Similarity	0.7742	NPC99216
Intermediate Similarity	0.7742	NPC280923
Intermediate Similarity	0.7737	NPC474345

Drug Structure

NPD7700 OpenBabel08211712032D 54 59 0 0 1 0 0 0 0 0999 V2000 -6.9282 0.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 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 -2.5981 2.5000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 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 1.7321 -2.0000 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 -7.7942 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 0.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 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 1.7321 -0.0000 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 -7.7942 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 1.7321 1.0000 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 -4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 1 1 1 0 0 0 12 26 1 0 0 0 0 12 43 1 0 0 0 0 13 2 1 1 0 0 0 13 31 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 2 0 0 0 0 17 26 1 0 0 0 0 17 33 1 1 0 0 0 18 31 1 0 0 0 0 18 35 1 1 0 0 0 19 23 1 0 0 0 0 19 45 1 1 0 0 0 20 36 2 0 0 0 0 21 43 1 0 0 0 0 21 46 1 6 0 0 0 22 44 1 0 0 0 0 22 45 1 6 0 0 0 23 30 2 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 37 1 1 0 0 0 27 38 2 0 0 0 0 28 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 46 1 1 0 0 0 32 20 1 6 0 0 0 32 42 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 37 51 1 0 0 0 0 40 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004547
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.23
ALogP	-5.3912
MLogP	3.44
XLogP	-1.046
HDA	12
HBD	7
Rotatable Bonds	15
TPSA	235.53
RO5 Violation	2