NPASS drugs

Drug Information

Drug ID:	NPD6704
Drug Name:	SC-49483
Molecular Formula:	C26H45NO8
Canonical SMILES:	CCCCN1C[C@H](OC(=O)CCC)[C@H]([C@@H]([C@H]1COC(=O)CCC)OC(=O)CCC)OC(=O)CCC
Standard InCHI:	InChI=1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3/t19-,20+,25-,26-/m1/s1
Standard InCHIKey:	MKGDNVHZSCXBKR-KYVQNOJUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6704

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	64
0.1-0.2	3842
0.2-0.3	16297
0.3-0.4	8668
0.4-0.5	1567
0.5-0.6	375
0.6-0.7	74
0.7-0.8	3
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	0.75	NPC471420
Intermediate Similarity	0.725	NPC150557
Intermediate Similarity	0.7051	NPC208657
Remote Similarity	0.6986	NPC471419
Remote Similarity	0.6986	NPC163134
Remote Similarity	0.6901	NPC319991
Remote Similarity	0.6901	NPC170172
Remote Similarity	0.68	NPC326651
Remote Similarity	0.68	NPC322319
Remote Similarity	0.68	NPC325117
Remote Similarity	0.6747	NPC70574
Remote Similarity	0.6667	NPC233364
Remote Similarity	0.6667	NPC472609
Remote Similarity	0.6667	NPC471421
Remote Similarity	0.6627	NPC98750
Remote Similarity	0.6593	NPC270005
Remote Similarity	0.6593	NPC208537
Remote Similarity	0.6588	NPC36927
Remote Similarity	0.6588	NPC271772
Remote Similarity	0.6582	NPC476694
Remote Similarity	0.6582	NPC476696
Remote Similarity	0.6582	NPC476695
Remote Similarity	0.6522	NPC35816
Remote Similarity	0.6522	NPC325180
Remote Similarity	0.6506	NPC473741
Remote Similarity	0.6506	NPC477145
Remote Similarity	0.6477	NPC83839
Remote Similarity	0.641	NPC171850
Remote Similarity	0.6353	NPC83248
Remote Similarity	0.6353	NPC100204
Remote Similarity	0.6344	NPC469998
Remote Similarity	0.6341	NPC470994
Remote Similarity	0.6329	NPC268922
Remote Similarity	0.6329	NPC320663
Remote Similarity	0.6329	NPC224700
Remote Similarity	0.6292	NPC469363
Remote Similarity	0.6264	NPC292345
Remote Similarity	0.6235	NPC316807
Remote Similarity	0.6222	NPC306838
Remote Similarity	0.622	NPC263281
Remote Similarity	0.622	NPC178919
Remote Similarity	0.6203	NPC10716
Remote Similarity	0.6203	NPC471418
Remote Similarity	0.6203	NPC34291
Remote Similarity	0.6203	NPC126664
Remote Similarity	0.6184	NPC218150
Remote Similarity	0.6184	NPC2432
Remote Similarity	0.6184	NPC150680
Remote Similarity	0.6184	NPC69669
Remote Similarity	0.6184	NPC306462
Remote Similarity	0.6184	NPC22774
Remote Similarity	0.618	NPC253975
Remote Similarity	0.618	NPC192025
Remote Similarity	0.618	NPC125253
Remote Similarity	0.6162	NPC227622
Remote Similarity	0.6154	NPC286851
Remote Similarity	0.6154	NPC52533
Remote Similarity	0.6154	NPC303798
Remote Similarity	0.6136	NPC165119
Remote Similarity	0.6125	NPC212866
Remote Similarity	0.6125	NPC29598
Remote Similarity	0.6105	NPC470283
Remote Similarity	0.6098	NPC54460
Remote Similarity	0.6092	NPC219340
Remote Similarity	0.6067	NPC320936
Remote Similarity	0.6061	NPC188453
Remote Similarity	0.6061	NPC42320
Remote Similarity	0.6049	NPC327486
Remote Similarity	0.6049	NPC223174
Remote Similarity	0.6049	NPC327753
Remote Similarity	0.6026	NPC75435
Remote Similarity	0.6026	NPC223386
Remote Similarity	0.6026	NPC142290
Remote Similarity	0.6026	NPC198341
Remote Similarity	0.6026	NPC471892
Remote Similarity	0.6026	NPC471780
Remote Similarity	0.6	NPC107224
Remote Similarity	0.598	NPC471844
Remote Similarity	0.5979	NPC471843
Remote Similarity	0.5977	NPC318258
Remote Similarity	0.5976	NPC306973
Remote Similarity	0.5976	NPC114640
Remote Similarity	0.5976	NPC33267
Remote Similarity	0.5976	NPC324165
Remote Similarity	0.5976	NPC169976
Remote Similarity	0.5976	NPC126366
Remote Similarity	0.5976	NPC170963
Remote Similarity	0.5949	NPC315980
Remote Similarity	0.593	NPC233108
Remote Similarity	0.5922	NPC137453
Remote Similarity	0.5909	NPC477237
Remote Similarity	0.5904	NPC185084
Remote Similarity	0.5889	NPC95478
Remote Similarity	0.5889	NPC145748
Remote Similarity	0.5889	NPC155670
Remote Similarity	0.5862	NPC474833
Remote Similarity	0.5854	NPC478256
Remote Similarity	0.5825	NPC475918
Remote Similarity	0.5824	NPC227051
Remote Similarity	0.5824	NPC476523
Remote Similarity	0.5823	NPC233034
Remote Similarity	0.5804	NPC477238
Remote Similarity	0.5794	NPC43648
Remote Similarity	0.5789	NPC76726
Remote Similarity	0.5789	NPC290106
Remote Similarity	0.5789	NPC193593
Remote Similarity	0.5789	NPC143809
Remote Similarity	0.575	NPC76881
Remote Similarity	0.575	NPC12040
Remote Similarity	0.5747	NPC314772
Remote Similarity	0.5747	NPC314968
Remote Similarity	0.5745	NPC470284
Remote Similarity	0.5733	NPC293551
Remote Similarity	0.5732	NPC474299
Remote Similarity	0.5732	NPC474298
Remote Similarity	0.5732	NPC473985
Remote Similarity	0.5732	NPC475808
Remote Similarity	0.5732	NPC28348
Remote Similarity	0.5729	NPC328646
Remote Similarity	0.5714	NPC474468
Remote Similarity	0.5684	NPC159369
Remote Similarity	0.5684	NPC39290
Remote Similarity	0.5682	NPC473984
Remote Similarity	0.5679	NPC129100
Remote Similarity	0.5679	NPC291650
Remote Similarity	0.5679	NPC322801
Remote Similarity	0.5667	NPC246005
Remote Similarity	0.5663	NPC163538
Remote Similarity	0.5663	NPC115800
Remote Similarity	0.5658	NPC204709
Remote Similarity	0.5657	NPC313821
Remote Similarity	0.5644	NPC315036
Remote Similarity	0.5638	NPC470282
Remote Similarity	0.5631	NPC221148
Remote Similarity	0.5625	NPC476019
Remote Similarity	0.5625	NPC160661
Remote Similarity	0.561	NPC206601
Remote Similarity	0.5604	NPC47135

Drug Structure

NPD6704 OpenBabel08211710072D 35 35 0 0 1 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 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 -2.5981 -2.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 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 1.7321 2.0000 0.0000 C 0 0 0 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 -1.7321 -0.0000 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 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 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 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 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 32 1 0 0 0 0 19 18 1 1 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 33 1 6 0 0 0 21 28 2 0 0 0 0 21 32 1 0 0 0 0 22 29 2 0 0 0 0 22 33 1 0 0 0 0 23 30 2 0 0 0 0 23 34 1 0 0 0 0 24 31 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 6 0 0 0 26 35 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DIB011930
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.31
ALogP	-1.8503
MLogP	3.33
XLogP	4.763
HDA	9
HBD	0
Rotatable Bonds	25
TPSA	108.44
RO5 Violation	1