NPASS drugs

Drug Information

Drug ID:	NPD7701
Drug Name:	nemorubicin
Molecular Formula:	C32H37NO13
Canonical SMILES:	CO[C@H]1OCCN(C1)[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
Standard InCHI:	InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1
Standard InCHIKey:	CTMCWCONSULRHO-UHQPFXKFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7701

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	238
0.1-0.2	1090
0.2-0.3	2508
0.3-0.4	6213
0.4-0.5	6585
0.5-0.6	4954
0.6-0.7	6430
0.7-0.8	2735
0.8-0.85	127
0.85-0.9	0
0.9-0.95	10
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	0.9409	NPC313274
High Similarity	0.9368	NPC315889
High Similarity	0.9312	NPC314941
High Similarity	0.9251	NPC42286
High Similarity	0.9202	NPC109403
High Similarity	0.9202	NPC314738
High Similarity	0.9202	NPC261012
High Similarity	0.9128	NPC315253
High Similarity	0.9096	NPC316412
High Similarity	0.9096	NPC315351
Intermediate Similarity	0.8485	NPC314946
Intermediate Similarity	0.8474	NPC313452
Intermediate Similarity	0.8469	NPC316164
Intermediate Similarity	0.8466	NPC58538
Intermediate Similarity	0.8457	NPC102053
Intermediate Similarity	0.8454	NPC252156
Intermediate Similarity	0.8441	NPC478021
Intermediate Similarity	0.8424	NPC478020
Intermediate Similarity	0.8424	NPC478022
Intermediate Similarity	0.8421	NPC315221
Intermediate Similarity	0.8396	NPC294501
Intermediate Similarity	0.8385	NPC87583
Intermediate Similarity	0.836	NPC289876
Intermediate Similarity	0.836	NPC46958
Intermediate Similarity	0.836	NPC475246
Intermediate Similarity	0.8351	NPC203751
Intermediate Similarity	0.8351	NPC314672
Intermediate Similarity	0.835	NPC314596
Intermediate Similarity	0.8333	NPC224557
Intermediate Similarity	0.8333	NPC292706
Intermediate Similarity	0.8325	NPC475161
Intermediate Similarity	0.8325	NPC477860
Intermediate Similarity	0.8307	NPC19056
Intermediate Similarity	0.8307	NPC3718
Intermediate Similarity	0.8307	NPC470583
Intermediate Similarity	0.8298	NPC183441
Intermediate Similarity	0.8272	NPC72783
Intermediate Similarity	0.8272	NPC277710
Intermediate Similarity	0.8272	NPC153578
Intermediate Similarity	0.8272	NPC299149
Intermediate Similarity	0.8272	NPC114257
Intermediate Similarity	0.8254	NPC85368
Intermediate Similarity	0.8241	NPC131405
Intermediate Similarity	0.8232	NPC108487
Intermediate Similarity	0.8229	NPC197357
Intermediate Similarity	0.8229	NPC85316
Intermediate Similarity	0.822	NPC115447
Intermediate Similarity	0.822	NPC470581
Intermediate Similarity	0.822	NPC266513
Intermediate Similarity	0.822	NPC470582
Intermediate Similarity	0.8211	NPC70862
Intermediate Similarity	0.8207	NPC284495
Intermediate Similarity	0.8201	NPC315619
Intermediate Similarity	0.8201	NPC270027
Intermediate Similarity	0.8201	NPC76128
Intermediate Similarity	0.8201	NPC30432
Intermediate Similarity	0.8201	NPC111536
Intermediate Similarity	0.8201	NPC271385
Intermediate Similarity	0.8201	NPC5029
Intermediate Similarity	0.8191	NPC175477
Intermediate Similarity	0.8191	NPC246274
Intermediate Similarity	0.8177	NPC187441
Intermediate Similarity	0.8177	NPC283980
Intermediate Similarity	0.8168	NPC176246
Intermediate Similarity	0.8168	NPC475233
Intermediate Similarity	0.8148	NPC470580
Intermediate Similarity	0.8141	NPC133775
Intermediate Similarity	0.8138	NPC63470
Intermediate Similarity	0.8134	NPC170101
Intermediate Similarity	0.8125	NPC83331
Intermediate Similarity	0.8118	NPC278329
Intermediate Similarity	0.8118	NPC212099
Intermediate Similarity	0.8118	NPC101116
Intermediate Similarity	0.8118	NPC146837
Intermediate Similarity	0.8115	NPC470667
Intermediate Similarity	0.8115	NPC68381
Intermediate Similarity	0.8115	NPC186800
Intermediate Similarity	0.8103	NPC241847
Intermediate Similarity	0.8095	NPC222455
Intermediate Similarity	0.809	NPC314687
Intermediate Similarity	0.8083	NPC84494
Intermediate Similarity	0.8083	NPC245059
Intermediate Similarity	0.8081	NPC470199
Intermediate Similarity	0.8081	NPC314459
Intermediate Similarity	0.8077	NPC314914
Intermediate Similarity	0.8077	NPC328856
Intermediate Similarity	0.8077	NPC478047
Intermediate Similarity	0.8077	NPC180210
Intermediate Similarity	0.8077	NPC321226
Intermediate Similarity	0.8077	NPC478046
Intermediate Similarity	0.8073	NPC314489
Intermediate Similarity	0.8073	NPC232818
Intermediate Similarity	0.8073	NPC198893
Intermediate Similarity	0.8063	NPC472054
Intermediate Similarity	0.8063	NPC470438
Intermediate Similarity	0.8063	NPC213052
Intermediate Similarity	0.8063	NPC98776
Intermediate Similarity	0.8063	NPC65118
Intermediate Similarity	0.8063	NPC199357
Intermediate Similarity	0.8061	NPC105591
Intermediate Similarity	0.8054	NPC53139
Intermediate Similarity	0.8042	NPC103633
Intermediate Similarity	0.8041	NPC470452
Intermediate Similarity	0.8041	NPC470453
Intermediate Similarity	0.8041	NPC208069
Intermediate Similarity	0.8041	NPC164047
Intermediate Similarity	0.8041	NPC470448
Intermediate Similarity	0.8038	NPC316368
Intermediate Similarity	0.8038	NPC284236
Intermediate Similarity	0.8032	NPC329647
Intermediate Similarity	0.8032	NPC470735
Intermediate Similarity	0.8032	NPC178281
Intermediate Similarity	0.803	NPC48474
Intermediate Similarity	0.8029	NPC478048
Intermediate Similarity	0.8021	NPC223735
Intermediate Similarity	0.8021	NPC307754
Intermediate Similarity	0.802	NPC205721
Intermediate Similarity	0.801	NPC221140
Intermediate Similarity	0.801	NPC475220
Intermediate Similarity	0.801	NPC229817
Intermediate Similarity	0.801	NPC473686
Intermediate Similarity	0.801	NPC475352
Intermediate Similarity	0.8	NPC478001
Intermediate Similarity	0.8	NPC470198
Intermediate Similarity	0.8	NPC475662
Intermediate Similarity	0.8	NPC470196
Intermediate Similarity	0.8	NPC316274
Intermediate Similarity	0.8	NPC473717
Intermediate Similarity	0.8	NPC470200
Intermediate Similarity	0.8	NPC470197
Intermediate Similarity	0.8	NPC293227
Intermediate Similarity	0.8	NPC282474
Intermediate Similarity	0.8	NPC470193
Intermediate Similarity	0.8	NPC137460
Intermediate Similarity	0.8	NPC470194
Intermediate Similarity	0.8	NPC473631
Intermediate Similarity	0.8	NPC470195
Intermediate Similarity	0.799	NPC212290
Intermediate Similarity	0.7979	NPC170018
Intermediate Similarity	0.7979	NPC76112
Intermediate Similarity	0.7979	NPC66820
Intermediate Similarity	0.7979	NPC92403
Intermediate Similarity	0.7969	NPC470336
Intermediate Similarity	0.7969	NPC470335
Intermediate Similarity	0.7958	NPC298778
Intermediate Similarity	0.7952	NPC313582
Intermediate Similarity	0.794	NPC264302
Intermediate Similarity	0.7937	NPC478026
Intermediate Similarity	0.7937	NPC297404
Intermediate Similarity	0.7937	NPC11608
Intermediate Similarity	0.7927	NPC146803
Intermediate Similarity	0.7927	NPC63105
Intermediate Similarity	0.7927	NPC199533
Intermediate Similarity	0.7927	NPC470454
Intermediate Similarity	0.7926	NPC97637
Intermediate Similarity	0.7926	NPC216752
Intermediate Similarity	0.7926	NPC187934
Intermediate Similarity	0.7908	NPC476203
Intermediate Similarity	0.7906	NPC5319
Intermediate Similarity	0.7906	NPC259905
Intermediate Similarity	0.7903	NPC208651
Intermediate Similarity	0.7903	NPC206641
Intermediate Similarity	0.7895	NPC178851
Intermediate Similarity	0.7895	NPC70441
Intermediate Similarity	0.7887	NPC272656
Intermediate Similarity	0.7884	NPC17432
Intermediate Similarity	0.7876	NPC154986
Intermediate Similarity	0.7876	NPC168789
Intermediate Similarity	0.7868	NPC148710
Intermediate Similarity	0.7865	NPC241874
Intermediate Similarity	0.7861	NPC83019
Intermediate Similarity	0.7853	NPC470341
Intermediate Similarity	0.7853	NPC234497
Intermediate Similarity	0.7853	NPC472058
Intermediate Similarity	0.7853	NPC105414
Intermediate Similarity	0.7853	NPC324522
Intermediate Similarity	0.785	NPC321046
Intermediate Similarity	0.7846	NPC477682
Intermediate Similarity	0.7846	NPC470334
Intermediate Similarity	0.7846	NPC477683
Intermediate Similarity	0.7842	NPC99216
Intermediate Similarity	0.7842	NPC280923
Intermediate Similarity	0.7839	NPC473618
Intermediate Similarity	0.7839	NPC478035
Intermediate Similarity	0.7835	NPC474345
Intermediate Similarity	0.7835	NPC108202
Intermediate Similarity	0.7831	NPC259834
Intermediate Similarity	0.7824	NPC257011
Intermediate Similarity	0.7824	NPC137871
Intermediate Similarity	0.7824	NPC477836
Intermediate Similarity	0.7824	NPC473113
Intermediate Similarity	0.7824	NPC9002
Intermediate Similarity	0.7824	NPC288152
Intermediate Similarity	0.7817	NPC473883
Intermediate Similarity	0.7817	NPC329790
Intermediate Similarity	0.7812	NPC473202
Intermediate Similarity	0.7811	NPC204580
Intermediate Similarity	0.7807	NPC177742
Intermediate Similarity	0.7796	NPC3449
Intermediate Similarity	0.7795	NPC156635

Drug Structure

NPD7701 OpenBabel08211712032D 51 56 0 0 1 0 0 0 0 0999 V2000 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 3.4641 -2.0000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 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 -6.0622 1.5000 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 -3.4641 3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 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 1.7321 -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 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 -2.5981 1.5000 0.0000 C 0 0 1 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 1.7321 -2.0000 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 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 -4.3301 2.5000 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 1.7321 1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 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 -5.1962 1.0000 0.0000 N 0 0 3 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 -0.0000 4.7321 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 3.4641 0.0000 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 0.0000 -2.0000 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 -0.5000 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 3.0000 4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -0.8660 -1.5000 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 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 22 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 6 0 0 0 14 27 1 0 0 0 0 14 45 1 0 0 0 0 15 23 2 0 0 0 0 15 28 1 0 0 0 0 16 24 1 0 0 0 0 16 29 2 0 0 0 0 17 9 1 6 0 0 0 17 27 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 1 0 0 0 20 35 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 1 0 0 0 22 43 1 6 0 0 0 22 44 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 36 1 6 0 0 0 28 37 2 0 0 0 0 29 38 1 0 0 0 0 30 39 2 0 0 0 0 31 40 1 0 0 0 0 32 20 1 6 0 0 0 32 41 1 0 0 0 0 34 47 1 0 0 0 0 36 48 1 0 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015003
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.23
ALogP	-3.6946
MLogP	3.44
XLogP	-1.895
HDA	11
HBD	5
Rotatable Bonds	15
TPSA	201.75
RO5 Violation	1