NPASS drugs

Drug Information

Drug ID:	NPD6910
Drug Name:	Patupilone
Molecular Formula:	C27H41NO6S
Canonical SMILES:	O=C1O[C@@H](C[C@@H]2O[C@]2(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/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Standard InCHIKey:	QXRSDHAAWVKZLJ-PVYNADRNSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6910

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	117
0.1-0.2	662
0.2-0.3	2637
0.3-0.4	17374
0.4-0.5	9819
0.5-0.6	215
0.6-0.7	23
0.7-0.8	7
0.8-0.85	1
0.85-0.9	0
0.9-0.95	15
0.95-1	20

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	NPC21126
High Similarity	0.9931	NPC212214
High Similarity	0.9796	NPC312887
High Similarity	0.9795	NPC474538
High Similarity	0.9795	NPC52587
High Similarity	0.9793	NPC202591
High Similarity	0.9792	NPC206724
High Similarity	0.9792	NPC474515
High Similarity	0.9728	NPC231110
High Similarity	0.9586	NPC185665
High Similarity	0.9586	NPC474094
High Similarity	0.9586	NPC475737
High Similarity	0.9521	NPC109498
High Similarity	0.9521	NPC252616
High Similarity	0.9521	NPC61667
High Similarity	0.9521	NPC163147
High Similarity	0.9521	NPC154873
High Similarity	0.9521	NPC474090
High Similarity	0.9521	NPC32583
High Similarity	0.9521	NPC45576
High Similarity	0.9456	NPC268063
High Similarity	0.9456	NPC224609
High Similarity	0.9452	NPC474067
High Similarity	0.9448	NPC474103
High Similarity	0.9448	NPC474068
High Similarity	0.9448	NPC82436
High Similarity	0.9448	NPC474064
High Similarity	0.9384	NPC21449
High Similarity	0.9384	NPC474079
High Similarity	0.9384	NPC475683
High Similarity	0.9384	NPC157194
High Similarity	0.9384	NPC474080
High Similarity	0.9384	NPC474102
High Similarity	0.9267	NPC127775
High Similarity	0.911	NPC474069
Intermediate Similarity	0.8367	NPC474070
Intermediate Similarity	0.7891	NPC475604
Intermediate Similarity	0.7687	NPC475568
Intermediate Similarity	0.7305	NPC315252
Intermediate Similarity	0.7251	NPC54983
Intermediate Similarity	0.7193	NPC12660
Intermediate Similarity	0.716	NPC190329
Intermediate Similarity	0.7037	NPC469801
Remote Similarity	0.6959	NPC186452
Remote Similarity	0.6919	NPC211555
Remote Similarity	0.6909	NPC319751
Remote Similarity	0.6786	NPC119481
Remote Similarity	0.6726	NPC473398
Remote Similarity	0.6629	NPC101980
Remote Similarity	0.6629	NPC470146
Remote Similarity	0.6629	NPC97078
Remote Similarity	0.6441	NPC56058
Remote Similarity	0.6441	NPC522
Remote Similarity	0.6348	NPC210424
Remote Similarity	0.6333	NPC475554
Remote Similarity	0.6319	NPC164006
Remote Similarity	0.6292	NPC216720
Remote Similarity	0.6269	NPC165538
Remote Similarity	0.625	NPC122427
Remote Similarity	0.6237	NPC132662
Remote Similarity	0.6216	NPC473704
Remote Similarity	0.6186	NPC469858
Remote Similarity	0.6166	NPC329961
Remote Similarity	0.6162	NPC134480
Remote Similarity	0.6011	NPC14101
Remote Similarity	0.6	NPC24990
Remote Similarity	0.5971	NPC475350
Remote Similarity	0.5971	NPC145178
Remote Similarity	0.5971	NPC14877
Remote Similarity	0.5895	NPC161242
Remote Similarity	0.5886	NPC475390
Remote Similarity	0.5885	NPC251036
Remote Similarity	0.5812	NPC476080
Remote Similarity	0.5812	NPC475534
Remote Similarity	0.5806	NPC473886
Remote Similarity	0.58	NPC106235
Remote Similarity	0.58	NPC239660
Remote Similarity	0.5798	NPC476103
Remote Similarity	0.5751	NPC25316
Remote Similarity	0.5751	NPC263485
Remote Similarity	0.5751	NPC229160
Remote Similarity	0.5721	NPC475196
Remote Similarity	0.5699	NPC475330
Remote Similarity	0.5692	NPC161143
Remote Similarity	0.567	NPC174652

Drug Structure

NPD6910 OpenBabel08211710072D 37 39 0 0 1 0 0 0 0 0999 V2000 -5.3572 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -4.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -5.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -3.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 -0.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0642 -3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -2.8254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3206 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.8912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9537 -4.8652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2714 -0.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0250 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -1.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5703 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 -4.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -0.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4546 -1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -5.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 -5.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4090 -4.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -3.8100 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 4.1127 -3.3729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 -6.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -0.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 4 18 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 1 1 1 0 0 0 15 24 1 0 0 0 0 17 3 1 6 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 18 35 1 0 0 0 0 19 28 1 0 0 0 0 20 16 1 1 0 0 0 20 33 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 6 0 0 0 22 27 1 1 0 0 0 22 34 1 0 0 0 0 23 30 2 0 0 0 0 23 33 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 32 2 0 0 0 0 27 7 1 6 0 0 0 27 34 1 0 0 0 0 29 36 1 0 0 0 0 31 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000616
DrugBank	DB03010
ChEMBL	CHEMBL94657
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	448013
ChEBI	31550
CAS Number	152044-54-7

Drug Properties

Molecular Weight	507.27
ALogP	1.3919
MLogP	3.55
XLogP	2.924
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	137.49
RO5 Violation	0