NPASS drugs

Drug Information

Drug ID:	NPD7496
Drug Name:	Sagopilone
Molecular Formula:	C30H41NO6S
Canonical SMILES:	C=CC[C@@H]1[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)c1ccc2c(c1)nc(s2)C
Standard InCHI:	InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1
Standard InCHIKey:	BFZKMNSQCNVFGM-UCEYFQQTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7496

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	240
0.1-0.2	1220
0.2-0.3	4195
0.3-0.4	11342
0.4-0.5	11541
0.5-0.6	2004
0.6-0.7	314
0.7-0.8	34
0.8-0.85	0
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	0.7409	NPC474538
Intermediate Similarity	0.7358	NPC21126
Intermediate Similarity	0.7306	NPC202591
Intermediate Similarity	0.7306	NPC212214
Intermediate Similarity	0.7245	NPC312887
Intermediate Similarity	0.7231	NPC52587
Intermediate Similarity	0.7202	NPC163147
Intermediate Similarity	0.7202	NPC61667
Intermediate Similarity	0.7202	NPC252616
Intermediate Similarity	0.7202	NPC109498
Intermediate Similarity	0.7202	NPC206724
Intermediate Similarity	0.7202	NPC474090
Intermediate Similarity	0.7202	NPC32583
Intermediate Similarity	0.7202	NPC474515
Intermediate Similarity	0.7202	NPC45576
Intermediate Similarity	0.7194	NPC231110
Intermediate Similarity	0.7165	NPC224609
Intermediate Similarity	0.7165	NPC268063
Intermediate Similarity	0.715	NPC474067
Intermediate Similarity	0.715	NPC474094
Intermediate Similarity	0.715	NPC475737
Intermediate Similarity	0.715	NPC185665
Intermediate Similarity	0.7113	NPC154873
Intermediate Similarity	0.7098	NPC474102
Intermediate Similarity	0.7098	NPC475683
Intermediate Similarity	0.7098	NPC474079
Intermediate Similarity	0.7098	NPC21449
Intermediate Similarity	0.7098	NPC157194
Intermediate Similarity	0.7098	NPC474080
Intermediate Similarity	0.7056	NPC127775
Intermediate Similarity	0.7047	NPC474064
Intermediate Similarity	0.7047	NPC474068
Intermediate Similarity	0.7047	NPC82436
Intermediate Similarity	0.7047	NPC474103
Remote Similarity	0.6944	NPC102008
Remote Similarity	0.6891	NPC474069
Remote Similarity	0.6756	NPC314834
Remote Similarity	0.6667	NPC469858
Remote Similarity	0.6622	NPC315545
Remote Similarity	0.6622	NPC314297
Remote Similarity	0.6605	NPC238242
Remote Similarity	0.6578	NPC313796
Remote Similarity	0.6578	NPC315638
Remote Similarity	0.6578	NPC313345
Remote Similarity	0.6578	NPC314855
Remote Similarity	0.6574	NPC188104
Remote Similarity	0.6525	NPC314254
Remote Similarity	0.6525	NPC313966
Remote Similarity	0.6515	NPC475426
Remote Similarity	0.6504	NPC18661
Remote Similarity	0.6502	NPC214428
Remote Similarity	0.6498	NPC475424
Remote Similarity	0.6498	NPC79107
Remote Similarity	0.6493	NPC84347
Remote Similarity	0.6491	NPC472752
Remote Similarity	0.6485	NPC471634
Remote Similarity	0.6485	NPC473806
Remote Similarity	0.6484	NPC165538
Remote Similarity	0.6484	NPC55493
Remote Similarity	0.6478	NPC292517
Remote Similarity	0.6476	NPC474905
Remote Similarity	0.6468	NPC122427
Remote Similarity	0.6465	NPC320394
Remote Similarity	0.646	NPC314648
Remote Similarity	0.6457	NPC241024
Remote Similarity	0.6432	NPC277350
Remote Similarity	0.6425	NPC85066
Remote Similarity	0.6425	NPC181502
Remote Similarity	0.6419	NPC145178
Remote Similarity	0.6419	NPC475350
Remote Similarity	0.6419	NPC14877
Remote Similarity	0.6402	NPC249662
Remote Similarity	0.6395	NPC30570
Remote Similarity	0.6393	NPC329961
Remote Similarity	0.6391	NPC234999
Remote Similarity	0.6387	NPC475498
Remote Similarity	0.6387	NPC475137
Remote Similarity	0.6379	NPC35208
Remote Similarity	0.6376	NPC470280
Remote Similarity	0.6375	NPC471977
Remote Similarity	0.6375	NPC471190
Remote Similarity	0.6375	NPC475644
Remote Similarity	0.6375	NPC470486
Remote Similarity	0.636	NPC267926
Remote Similarity	0.6352	NPC471284
Remote Similarity	0.6352	NPC274842
Remote Similarity	0.6348	NPC284102
Remote Similarity	0.6345	NPC266192
Remote Similarity	0.6345	NPC76565
Remote Similarity	0.6344	NPC317572
Remote Similarity	0.6344	NPC477135
Remote Similarity	0.6341	NPC253482
Remote Similarity	0.634	NPC474070
Remote Similarity	0.634	NPC187494
Remote Similarity	0.6336	NPC251036
Remote Similarity	0.6336	NPC244856
Remote Similarity	0.6336	NPC475778
Remote Similarity	0.6336	NPC476467
Remote Similarity	0.6336	NPC235900
Remote Similarity	0.6333	NPC475631
Remote Similarity	0.6333	NPC87152
Remote Similarity	0.6333	NPC475600
Remote Similarity	0.6333	NPC57690
Remote Similarity	0.6333	NPC476110
Remote Similarity	0.633	NPC194040
Remote Similarity	0.6329	NPC2395
Remote Similarity	0.6323	NPC205403
Remote Similarity	0.6321	NPC191310
Remote Similarity	0.6318	NPC233727
Remote Similarity	0.6318	NPC473850
Remote Similarity	0.6318	NPC235885
Remote Similarity	0.6311	NPC280714
Remote Similarity	0.6311	NPC32200
Remote Similarity	0.6309	NPC236424
Remote Similarity	0.6309	NPC306644
Remote Similarity	0.6307	NPC475362
Remote Similarity	0.6306	NPC279401
Remote Similarity	0.6306	NPC79293
Remote Similarity	0.6301	NPC473565
Remote Similarity	0.6298	NPC79386
Remote Similarity	0.6298	NPC162812
Remote Similarity	0.6296	NPC30456
Remote Similarity	0.6296	NPC469748
Remote Similarity	0.6292	NPC473506
Remote Similarity	0.6282	NPC160527
Remote Similarity	0.6282	NPC473650
Remote Similarity	0.6277	NPC469743
Remote Similarity	0.6276	NPC57797
Remote Similarity	0.6276	NPC250807
Remote Similarity	0.6272	NPC476115
Remote Similarity	0.627	NPC237702
Remote Similarity	0.6267	NPC149708
Remote Similarity	0.6266	NPC122968
Remote Similarity	0.6266	NPC146824
Remote Similarity	0.6266	NPC477787
Remote Similarity	0.6266	NPC328186
Remote Similarity	0.6266	NPC228377
Remote Similarity	0.6266	NPC124029
Remote Similarity	0.6266	NPC211920
Remote Similarity	0.6265	NPC475648
Remote Similarity	0.6255	NPC475596
Remote Similarity	0.6255	NPC96801
Remote Similarity	0.6255	NPC150698
Remote Similarity	0.6255	NPC475303
Remote Similarity	0.6255	NPC473689
Remote Similarity	0.6255	NPC292416
Remote Similarity	0.625	NPC475165
Remote Similarity	0.625	NPC477902
Remote Similarity	0.623	NPC244839
Remote Similarity	0.623	NPC319880
Remote Similarity	0.623	NPC474192
Remote Similarity	0.623	NPC320324
Remote Similarity	0.623	NPC475720
Remote Similarity	0.6229	NPC312645
Remote Similarity	0.6229	NPC96131
Remote Similarity	0.6228	NPC123019
Remote Similarity	0.6227	NPC472323
Remote Similarity	0.6223	NPC250129
Remote Similarity	0.6218	NPC61813
Remote Similarity	0.6203	NPC82070
Remote Similarity	0.6198	NPC475601
Remote Similarity	0.6197	NPC126492
Remote Similarity	0.619	NPC475835
Remote Similarity	0.6189	NPC477906
Remote Similarity	0.6189	NPC316841
Remote Similarity	0.6186	NPC85702
Remote Similarity	0.6186	NPC132211
Remote Similarity	0.6186	NPC62844
Remote Similarity	0.6186	NPC193361
Remote Similarity	0.6182	NPC90415
Remote Similarity	0.6182	NPC99428
Remote Similarity	0.6179	NPC327769
Remote Similarity	0.6179	NPC170751
Remote Similarity	0.6179	NPC24990
Remote Similarity	0.6179	NPC475406
Remote Similarity	0.6178	NPC273714
Remote Similarity	0.6176	NPC242446
Remote Similarity	0.6176	NPC52254
Remote Similarity	0.6176	NPC301368
Remote Similarity	0.6176	NPC475476
Remote Similarity	0.6176	NPC84815
Remote Similarity	0.617	NPC267965
Remote Similarity	0.617	NPC472291
Remote Similarity	0.6167	NPC477788
Remote Similarity	0.6165	NPC161108
Remote Similarity	0.6164	NPC470190
Remote Similarity	0.6164	NPC127677
Remote Similarity	0.6164	NPC258062
Remote Similarity	0.616	NPC249428
Remote Similarity	0.616	NPC475408
Remote Similarity	0.616	NPC471014
Remote Similarity	0.616	NPC471016
Remote Similarity	0.6157	NPC476874
Remote Similarity	0.6157	NPC161242
Remote Similarity	0.6157	NPC211997
Remote Similarity	0.6154	NPC38959
Remote Similarity	0.6154	NPC327904
Remote Similarity	0.615	NPC272483
Remote Similarity	0.6147	NPC71037
Remote Similarity	0.6146	NPC151779

Drug Structure

NPD7496 OpenBabel08211712022D 40 43 0 0 1 0 0 0 0 0999 V2000 5.9154 5.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4491 3.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 6.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 6.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 4.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 5.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 1.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 5.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.6720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4980 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 4.5907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8800 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 2.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1890 1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 5.6460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1435 0.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8971 4.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 3.6720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6482 5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 5.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 0.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6890 3.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 6.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 5.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 3.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 6.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 3.6061 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 -5.1890 1.9825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 7.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 3.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 3 18 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 23 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 2 1 1 0 0 0 17 27 1 0 0 0 0 18 31 2 0 0 0 0 18 38 1 0 0 0 0 20 9 1 6 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 19 1 1 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 32 1 6 0 0 0 25 30 1 1 0 0 0 25 37 1 0 0 0 0 26 33 2 0 0 0 0 26 36 1 0 0 0 0 27 34 1 1 0 0 0 28 29 1 0 0 0 0 28 35 2 0 0 0 0 30 6 1 6 0 0 0 30 37 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002739
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11284169
ChEBI
CAS Number

Drug Properties

Molecular Weight	543.27
ALogP	0.8081
MLogP	3.88
XLogP	4.042
HDA	7
HBD	2
Rotatable Bonds	10
TPSA	137.49
RO5 Violation	0