NPASS drugs

Drug Information

Drug ID:	NPD6701
Drug Name:
Molecular Formula:	C26H45NO7S
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=NCCS(=O)(=O)O)O)C)C)O)C
Standard InCHI:	"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1"
Standard InCHIKey:	WBWWGRHZICKQGZ-HZAMXZRMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6701

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	99675
0.1-0.2	106083
0.2-0.3	5645
0.3-0.4	198
0.4-0.5	53
0.5-0.6	56
0.6-0.7	19
0.7-0.8	8
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC159390
Intermediate Similarity	0.8	NPC283751
Intermediate Similarity	0.8	NPC13898
Intermediate Similarity	0.7969	NPC233575
Intermediate Similarity	0.7969	NPC133995
Intermediate Similarity	0.7969	NPC289326
Intermediate Similarity	0.7969	NPC247891
Intermediate Similarity	0.75	NPC63474
Intermediate Similarity	0.7164	NPC171698
Intermediate Similarity	0.7164	NPC288680
Intermediate Similarity	0.7164	NPC146975
Remote Similarity	0.6866	NPC320478
Remote Similarity	0.6857	NPC319440
Remote Similarity	0.6857	NPC602196
Remote Similarity	0.6562	NPC321391
Remote Similarity	0.6562	NPC182184
Remote Similarity	0.6562	NPC324700
Remote Similarity	0.6562	NPC80089
Remote Similarity	0.6562	NPC15342
Remote Similarity	0.6562	NPC612028
Remote Similarity	0.6418	NPC212686
Remote Similarity	0.6338	NPC321067
Remote Similarity	0.6324	NPC70951
Remote Similarity	0.6269	NPC184586
Remote Similarity	0.6176	NPC320282
Remote Similarity	0.6176	NPC184483
Remote Similarity	0.6176	NPC74495
Remote Similarity	0.6164	NPC316961
Remote Similarity	0.6111	NPC319029
Remote Similarity	0.6061	NPC316863
Remote Similarity	0.5857	NPC188848
Remote Similarity	0.5857	NPC114884
Remote Similarity	0.5821	NPC201276
Remote Similarity	0.5797	NPC123342
Remote Similarity	0.5797	NPC58424
Remote Similarity	0.5797	NPC545367
Remote Similarity	0.5797	NPC568720
Remote Similarity	0.5781	NPC21050
Remote Similarity	0.5781	NPC322346
Remote Similarity	0.5781	NPC16257
Remote Similarity	0.5694	NPC169383
Remote Similarity	0.5694	NPC280224
Remote Similarity	0.5634	NPC270957
Remote Similarity	0.5634	NPC119633
Remote Similarity	0.5616	NPC175419
Remote Similarity	0.5606	NPC321324
Remote Similarity	0.5606	NPC317310
Remote Similarity	0.5606	NPC134070
Remote Similarity	0.5606	NPC48899
Remote Similarity	0.5606	NPC116938
Remote Similarity	0.5606	NPC161252
Remote Similarity	0.5588	NPC328353
Remote Similarity	0.5556	NPC20620
Remote Similarity	0.5522	NPC199467
Remote Similarity	0.5522	NPC212638
Remote Similarity	0.5522	NPC9065
Remote Similarity	0.5522	NPC325717
Remote Similarity	0.5522	NPC193262
Remote Similarity	0.5513	NPC531465
Remote Similarity	0.5467	NPC509088
Remote Similarity	0.5467	NPC592252
Remote Similarity	0.5441	NPC60653
Remote Similarity	0.5395	NPC316776
Remote Similarity	0.5395	NPC565531
Remote Similarity	0.5395	NPC611214
Remote Similarity	0.5342	NPC24656
Remote Similarity	0.5333	NPC320166
Remote Similarity	0.5333	NPC611831
Remote Similarity	0.5143	NPC157337
Remote Similarity	0.5143	NPC4209
Remote Similarity	0.5143	NPC322259
Remote Similarity	0.5143	NPC322144
Remote Similarity	0.5143	NPC10589
Remote Similarity	0.5143	NPC599839
Remote Similarity	0.5072	NPC224463
Remote Similarity	0.5072	NPC279066
Remote Similarity	0.5072	NPC325493
Remote Similarity	0.5072	NPC126287
Remote Similarity	0.5072	NPC74105
Remote Similarity	0.5072	NPC171426
Remote Similarity	0.5072	NPC34046
Remote Similarity	0.5072	NPC163969
Remote Similarity	0.5072	NPC186084
Remote Similarity	0.5072	NPC91780
Remote Similarity	0.5072	NPC611939
Remote Similarity	0.5072	NPC611972

Drug Structure

NPD6701 OpenBabel08211710072D 40 43 0 0 1 0 0 0 0 0999 V2000 5.8867 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3061 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -5.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2872 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3056 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2877 -4.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -5.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.5490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3061 -4.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7783 -3.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8867 -3.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3596 -4.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8329 -3.3981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8329 -5.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3600 -2.5481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9434 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3418 -4.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8150 -3.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8689 -3.3987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4528 -0.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7599 -3.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3418 -5.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 -1.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9639 -2.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6453 -6.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 -1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -2.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 1.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 1 1 1 0 0 0 15 18 1 0 0 0 0 16 25 1 1 0 0 0 17 28 1 1 0 0 0 18 26 1 6 0 0 0 19 24 1 0 0 0 0 19 26 1 6 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 21 24 1 0 0 0 0 21 29 1 1 0 0 0 22 26 1 1 0 0 0 22 30 1 0 0 0 0 23 27 2 3 0 0 0 23 31 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6675
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.29
ALogP	-1.0507
MLogP	3.33
XLogP	3.189
HDA	8
HBD	5
Rotatable Bonds	15
TPSA	156.03
RO5 Violation	0