NPASS drugs

Drug Information

Drug ID:	NPD6907
Drug Name:	Epothilone D
Molecular Formula:	C27H41NO5S
Canonical SMILES:	O=C1O[C@@H](C/C=C(/C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C
Standard InCHI:	InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
Standard InCHIKey:	XOZIUKBZLSUILX-GIQCAXHBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6907

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	111
0.1-0.2	635
0.2-0.3	2536
0.3-0.4	17262
0.4-0.5	10100
0.5-0.6	174
0.6-0.7	25
0.7-0.8	9
0.8-0.85	2
0.85-0.9	1
0.9-0.95	2
0.95-1	33

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	NPC474094
High Similarity	1.0	NPC185665
High Similarity	1.0	NPC475737
High Similarity	0.9929	NPC32583
High Similarity	0.9929	NPC474090
High Similarity	0.9929	NPC61667
High Similarity	0.9929	NPC252616
High Similarity	0.9929	NPC45576
High Similarity	0.9929	NPC109498
High Similarity	0.9929	NPC163147
High Similarity	0.9929	NPC154873
High Similarity	0.9859	NPC224609
High Similarity	0.9859	NPC268063
High Similarity	0.9858	NPC474067
High Similarity	0.9857	NPC474064
High Similarity	0.9857	NPC474068
High Similarity	0.9857	NPC474103
High Similarity	0.9857	NPC82436
High Similarity	0.9787	NPC474079
High Similarity	0.9787	NPC21449
High Similarity	0.9787	NPC157194
High Similarity	0.9787	NPC474102
High Similarity	0.9787	NPC474080
High Similarity	0.9787	NPC475683
High Similarity	0.9655	NPC127775
High Similarity	0.9653	NPC212214
High Similarity	0.9586	NPC21126
High Similarity	0.9521	NPC474538
High Similarity	0.9521	NPC52587
High Similarity	0.9517	NPC202591
High Similarity	0.9514	NPC474515
High Similarity	0.9514	NPC206724
High Similarity	0.9504	NPC474069
High Similarity	0.9456	NPC231110
High Similarity	0.9392	NPC312887
High Similarity	0.8732	NPC474070
Intermediate Similarity	0.8239	NPC475604
Intermediate Similarity	0.8028	NPC475568
Intermediate Similarity	0.7378	NPC315252
Intermediate Similarity	0.7342	NPC190329
Intermediate Similarity	0.7229	NPC186452
Intermediate Similarity	0.7215	NPC469801
Intermediate Similarity	0.7188	NPC319751
Intermediate Similarity	0.7186	NPC211555
Intermediate Similarity	0.7059	NPC12660
Intermediate Similarity	0.7055	NPC119481
Intermediate Similarity	0.7018	NPC54983
Remote Similarity	0.6994	NPC473398
Remote Similarity	0.6782	NPC101980
Remote Similarity	0.6782	NPC470146
Remote Similarity	0.6782	NPC97078
Remote Similarity	0.6494	NPC522
Remote Similarity	0.6494	NPC56058
Remote Similarity	0.6461	NPC164006
Remote Similarity	0.6402	NPC165538
Remote Similarity	0.64	NPC210424
Remote Similarity	0.6384	NPC475554
Remote Similarity	0.6383	NPC122427
Remote Similarity	0.6343	NPC216720
Remote Similarity	0.6303	NPC469858
Remote Similarity	0.6296	NPC329961
Remote Similarity	0.6284	NPC132662
Remote Similarity	0.6243	NPC14101
Remote Similarity	0.6175	NPC473704
Remote Similarity	0.6169	NPC145178
Remote Similarity	0.6169	NPC14877
Remote Similarity	0.6169	NPC475350
Remote Similarity	0.6133	NPC24990
Remote Similarity	0.612	NPC134480
Remote Similarity	0.6078	NPC251036
Remote Similarity	0.6022	NPC161242
Remote Similarity	0.6022	NPC473886
Remote Similarity	0.5936	NPC475534
Remote Similarity	0.5936	NPC476080
Remote Similarity	0.593	NPC475390
Remote Similarity	0.5924	NPC476103
Remote Similarity	0.5918	NPC106235
Remote Similarity	0.5918	NPC239660
Remote Similarity	0.5899	NPC475196
Remote Similarity	0.5873	NPC263485
Remote Similarity	0.5873	NPC229160
Remote Similarity	0.5873	NPC25316
Remote Similarity	0.582	NPC475330
Remote Similarity	0.5812	NPC161143
Remote Similarity	0.5789	NPC174652
Remote Similarity	0.5723	NPC478251
Remote Similarity	0.5723	NPC478252
Remote Similarity	0.5644	NPC267605
Remote Similarity	0.5615	NPC30527

Drug Structure

NPD6907 OpenBabel08211710072D 36 37 0 0 1 0 0 0 0 0999 V2000 1.1163 -6.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -4.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 -2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -3.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -4.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 -2.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -3.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 -5.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -2.9871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9521 -3.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -1.0683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2086 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 -2.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -3.0529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9999 -0.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6165 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -1.9871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9288 -0.3706 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 6.3425 -2.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -0.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 0.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -2.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 -3.5346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 1.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 3 18 1 0 0 0 0 5 20 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 21 2 0 0 0 0 15 34 1 0 0 0 0 17 2 1 6 0 0 0 17 25 1 0 0 0 0 19 4 1 1 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 28 2 0 0 0 0 20 34 1 0 0 0 0 21 28 1 0 0 0 0 22 18 1 6 0 0 0 22 33 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 1 0 0 0 24 30 2 0 0 0 0 24 33 1 0 0 0 0 25 31 1 6 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003044
DrugBank	DB01873
ChEMBL	CHEMBL96172
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	447865
ChEBI	29579
CAS Number	189453-10-9

Drug Properties

Molecular Weight	491.27
ALogP	2.7064
MLogP	3.66
XLogP	3.728
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	124.96
RO5 Violation	0