NPASS drugs

Drug Information

Drug ID:	NPD4815
Drug Name:	D-1927
Molecular Formula:	C21H36N4O5S
Canonical SMILES:	S[C@@H](C(=N[C@H](C(=N[C@@H](C(C)(C)C)C(=NC)O)O)CC(C)C)O)CCN1C(=O)CCC1=O
Standard InCHI:	InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14+,17+/m0/s1
Standard InCHIKey:	JSAZXDIRFNTFPR-JJRVBVJISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4815

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	49
0.1-0.2	12452
0.2-0.3	15205
0.3-0.4	2497
0.4-0.5	512
0.5-0.6	134
0.6-0.7	41
0.7-0.8	0
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
Remote Similarity	0.6747	NPC161774
Remote Similarity	0.6747	NPC256312
Remote Similarity	0.6747	NPC266888
Remote Similarity	0.6744	NPC31756
Remote Similarity	0.6707	NPC76297
Remote Similarity	0.6707	NPC196007
Remote Similarity	0.6707	NPC214532
Remote Similarity	0.6667	NPC476117
Remote Similarity	0.6667	NPC476156
Remote Similarity	0.6667	NPC476137
Remote Similarity	0.6667	NPC476243
Remote Similarity	0.663	NPC473495
Remote Similarity	0.6591	NPC476302
Remote Similarity	0.6552	NPC312315
Remote Similarity	0.6548	NPC209156
Remote Similarity	0.6517	NPC53858
Remote Similarity	0.6517	NPC84128
Remote Similarity	0.6413	NPC477539
Remote Similarity	0.6341	NPC250953
Remote Similarity	0.6341	NPC306696
Remote Similarity	0.6316	NPC474593
Remote Similarity	0.6316	NPC475801
Remote Similarity	0.625	NPC474576
Remote Similarity	0.625	NPC80350
Remote Similarity	0.6222	NPC470783
Remote Similarity	0.6196	NPC472351
Remote Similarity	0.6186	NPC173763
Remote Similarity	0.6186	NPC62263
Remote Similarity	0.6186	NPC471098
Remote Similarity	0.6154	NPC34838
Remote Similarity	0.6154	NPC292299
Remote Similarity	0.6154	NPC184473
Remote Similarity	0.6136	NPC59867
Remote Similarity	0.6098	NPC128005
Remote Similarity	0.6098	NPC84182
Remote Similarity	0.6082	NPC477538
Remote Similarity	0.6076	NPC263207
Remote Similarity	0.6044	NPC475542
Remote Similarity	0.6044	NPC23984
Remote Similarity	0.6	NPC117829
Remote Similarity	0.6	NPC314510
Remote Similarity	0.5978	NPC6902
Remote Similarity	0.5976	NPC262615
Remote Similarity	0.5941	NPC47076
Remote Similarity	0.5941	NPC134504
Remote Similarity	0.5926	NPC105297
Remote Similarity	0.5882	NPC126779
Remote Similarity	0.5862	NPC315897
Remote Similarity	0.5859	NPC315237
Remote Similarity	0.5833	NPC296143
Remote Similarity	0.5825	NPC475440
Remote Similarity	0.5825	NPC220234
Remote Similarity	0.5806	NPC284456
Remote Similarity	0.5784	NPC473597
Remote Similarity	0.5783	NPC128559
Remote Similarity	0.5783	NPC325597
Remote Similarity	0.5783	NPC174304
Remote Similarity	0.5745	NPC235078
Remote Similarity	0.5732	NPC243964
Remote Similarity	0.573	NPC327272
Remote Similarity	0.5714	NPC275715
Remote Similarity	0.5701	NPC128303
Remote Similarity	0.5688	NPC67009
Remote Similarity	0.5673	NPC475758
Remote Similarity	0.5663	NPC57420
Remote Similarity	0.5663	NPC289691
Remote Similarity	0.566	NPC124554
Remote Similarity	0.566	NPC301148
Remote Similarity	0.566	NPC5864
Remote Similarity	0.5648	NPC241394
Remote Similarity	0.5644	NPC301010
Remote Similarity	0.5638	NPC246005
Remote Similarity	0.5632	NPC478256
Remote Similarity	0.5625	NPC472578
Remote Similarity	0.5619	NPC475791
Remote Similarity	0.5619	NPC13175
Remote Similarity	0.5618	NPC126186
Remote Similarity	0.5607	NPC476877
Remote Similarity	0.5607	NPC198344

Drug Structure

NPD4815 OpenBabel08211705272D 35 35 0 0 1 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 5.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 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 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 6 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 9 1 1 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 25 1 0 0 0 0 15 26 2 0 0 0 0 16 25 1 0 0 0 0 16 27 2 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 24 2 3 0 0 0 18 28 1 0 0 0 0 19 23 2 3 0 0 0 19 29 1 0 0 0 0 20 22 2 3 0 0 0 20 30 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009756
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.24
ALogP	0.9805
MLogP	2.67
XLogP	1.869
HDA	9
HBD	3
Rotatable Bonds	21
TPSA	173.95
RO5 Violation	1