NPASS drugs

Drug Information

Drug ID:	NPD883
Drug Name:	Celgosivir
Molecular Formula:	C12H21NO5
Canonical SMILES:	CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
Standard InCHIKey:	HTJGLYIJVSDQAE-VWNXEWBOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD883

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	59
0.1-0.2	1657
0.2-0.3	14888
0.3-0.4	10158
0.4-0.5	3338
0.5-0.6	632
0.6-0.7	122
0.7-0.8	34
0.8-0.85	2
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	0.8158	NPC34291
Intermediate Similarity	0.8158	NPC126664
Intermediate Similarity	0.7763	NPC233034
Intermediate Similarity	0.7692	NPC171850
Intermediate Similarity	0.7632	NPC471419
Intermediate Similarity	0.7632	NPC163134
Intermediate Similarity	0.7619	NPC150557
Intermediate Similarity	0.75	NPC163538
Intermediate Similarity	0.75	NPC115800
Intermediate Similarity	0.7444	NPC52533
Intermediate Similarity	0.7442	NPC471420
Intermediate Similarity	0.7375	NPC475715
Intermediate Similarity	0.7375	NPC473419
Intermediate Similarity	0.7375	NPC475127
Intermediate Similarity	0.7273	NPC165119
Intermediate Similarity	0.725	NPC474469
Intermediate Similarity	0.725	NPC254617
Intermediate Similarity	0.725	NPC266242
Intermediate Similarity	0.725	NPC74555
Intermediate Similarity	0.725	NPC306763
Intermediate Similarity	0.716	NPC268922
Intermediate Similarity	0.7126	NPC83248
Intermediate Similarity	0.7126	NPC100204
Intermediate Similarity	0.7125	NPC184150
Intermediate Similarity	0.7125	NPC141156
Intermediate Similarity	0.7125	NPC59221
Intermediate Similarity	0.7105	NPC233364
Intermediate Similarity	0.7105	NPC471421
Intermediate Similarity	0.7105	NPC170172
Intermediate Similarity	0.7105	NPC319991
Intermediate Similarity	0.7073	NPC475694
Intermediate Similarity	0.7073	NPC473710
Intermediate Similarity	0.7037	NPC471418
Intermediate Similarity	0.7033	NPC469363
Intermediate Similarity	0.7	NPC12514
Intermediate Similarity	0.7	NPC294883
Remote Similarity	0.6989	NPC292345
Remote Similarity	0.6988	NPC255535
Remote Similarity	0.6988	NPC137554
Remote Similarity	0.6988	NPC299603
Remote Similarity	0.6988	NPC476694
Remote Similarity	0.6988	NPC476696
Remote Similarity	0.6988	NPC285014
Remote Similarity	0.6988	NPC28959
Remote Similarity	0.6988	NPC476695
Remote Similarity	0.6966	NPC271772
Remote Similarity	0.6966	NPC36927
Remote Similarity	0.6961	NPC471844
Remote Similarity	0.6957	NPC306838
Remote Similarity	0.6947	NPC208537
Remote Similarity	0.6947	NPC270005
Remote Similarity	0.6923	NPC277918
Remote Similarity	0.6897	NPC233108
Remote Similarity	0.6848	NPC83839
Remote Similarity	0.6842	NPC293551
Remote Similarity	0.6837	NPC313821
Remote Similarity	0.679	NPC286851
Remote Similarity	0.679	NPC303798
Remote Similarity	0.6742	NPC70574
Remote Similarity	0.6706	NPC474468
Remote Similarity	0.6667	NPC160661
Remote Similarity	0.6667	NPC142290
Remote Similarity	0.6667	NPC223386
Remote Similarity	0.6667	NPC75435
Remote Similarity	0.6667	NPC471780
Remote Similarity	0.6667	NPC472609
Remote Similarity	0.6667	NPC471892
Remote Similarity	0.6667	NPC198341
Remote Similarity	0.6629	NPC98750
Remote Similarity	0.6585	NPC77191
Remote Similarity	0.6585	NPC69798
Remote Similarity	0.6585	NPC473952
Remote Similarity	0.6585	NPC116377
Remote Similarity	0.6585	NPC101746
Remote Similarity	0.6579	NPC275727
Remote Similarity	0.6531	NPC469998
Remote Similarity	0.6495	NPC476019
Remote Similarity	0.6471	NPC223174
Remote Similarity	0.6471	NPC327753
Remote Similarity	0.6471	NPC327486
Remote Similarity	0.6465	NPC470283
Remote Similarity	0.6463	NPC474928
Remote Similarity	0.6458	NPC322966
Remote Similarity	0.6458	NPC203170
Remote Similarity	0.6447	NPC178263
Remote Similarity	0.6447	NPC277072
Remote Similarity	0.6437	NPC208657
Remote Similarity	0.642	NPC69669
Remote Similarity	0.642	NPC218150
Remote Similarity	0.642	NPC22774
Remote Similarity	0.642	NPC2432
Remote Similarity	0.642	NPC150680
Remote Similarity	0.642	NPC306462
Remote Similarity	0.6408	NPC188453
Remote Similarity	0.6408	NPC42320
Remote Similarity	0.6386	NPC315980
Remote Similarity	0.6383	NPC192025
Remote Similarity	0.6383	NPC253975
Remote Similarity	0.6383	NPC125253
Remote Similarity	0.6346	NPC227622
Remote Similarity	0.6337	NPC471843
Remote Similarity	0.6337	NPC160066
Remote Similarity	0.6304	NPC219340
Remote Similarity	0.6283	NPC235625
Remote Similarity	0.6264	NPC316807
Remote Similarity	0.625	NPC315806
Remote Similarity	0.6239	NPC326386
Remote Similarity	0.6239	NPC471087
Remote Similarity	0.6239	NPC477985
Remote Similarity	0.622	NPC17455
Remote Similarity	0.6207	NPC169976
Remote Similarity	0.6207	NPC33267
Remote Similarity	0.6207	NPC324165
Remote Similarity	0.6207	NPC126366
Remote Similarity	0.6207	NPC306973
Remote Similarity	0.6207	NPC170963
Remote Similarity	0.6207	NPC114640
Remote Similarity	0.6195	NPC65045
Remote Similarity	0.619	NPC325117
Remote Similarity	0.619	NPC322319
Remote Similarity	0.619	NPC326651
Remote Similarity	0.619	NPC314387
Remote Similarity	0.6168	NPC475918
Remote Similarity	0.6154	NPC111162
Remote Similarity	0.6154	NPC314772
Remote Similarity	0.6154	NPC293550
Remote Similarity	0.6154	NPC314968
Remote Similarity	0.6154	NPC477990
Remote Similarity	0.6154	NPC323168
Remote Similarity	0.6154	NPC477989
Remote Similarity	0.6132	NPC221148
Remote Similarity	0.6122	NPC470284
Remote Similarity	0.6118	NPC129100
Remote Similarity	0.6118	NPC322801
Remote Similarity	0.6118	NPC291650
Remote Similarity	0.6111	NPC137453
Remote Similarity	0.6105	NPC320936
Remote Similarity	0.6098	NPC474014
Remote Similarity	0.6098	NPC62507
Remote Similarity	0.6098	NPC8087
Remote Similarity	0.6098	NPC57846
Remote Similarity	0.6098	NPC30126
Remote Similarity	0.6083	NPC471086
Remote Similarity	0.6071	NPC471202
Remote Similarity	0.6071	NPC63191
Remote Similarity	0.6061	NPC39290
Remote Similarity	0.6061	NPC159369
Remote Similarity	0.605	NPC474371
Remote Similarity	0.6049	NPC290106
Remote Similarity	0.6049	NPC76726
Remote Similarity	0.6049	NPC193593
Remote Similarity	0.6049	NPC143809
Remote Similarity	0.6047	NPC107224
Remote Similarity	0.6044	NPC329077
Remote Similarity	0.6042	NPC476523
Remote Similarity	0.6033	NPC309249
Remote Similarity	0.602	NPC470282
Remote Similarity	0.6	NPC315036
Remote Similarity	0.5983	NPC470000
Remote Similarity	0.5965	NPC241294
Remote Similarity	0.5965	NPC471845
Remote Similarity	0.5965	NPC476502
Remote Similarity	0.5965	NPC471846
Remote Similarity	0.5965	NPC202722
Remote Similarity	0.5965	NPC39041
Remote Similarity	0.5955	NPC185419
Remote Similarity	0.5955	NPC184550
Remote Similarity	0.5952	NPC325773
Remote Similarity	0.5949	NPC471442
Remote Similarity	0.5949	NPC471423
Remote Similarity	0.5948	NPC477237
Remote Similarity	0.593	NPC221764
Remote Similarity	0.593	NPC135539
Remote Similarity	0.593	NPC196359
Remote Similarity	0.593	NPC78312
Remote Similarity	0.5926	NPC204709
Remote Similarity	0.5909	NPC477642
Remote Similarity	0.5904	NPC477644
Remote Similarity	0.5895	NPC81006
Remote Similarity	0.5889	NPC291228
Remote Similarity	0.5889	NPC308096
Remote Similarity	0.5862	NPC206601
Remote Similarity	0.5851	NPC318258
Remote Similarity	0.5851	NPC216090
Remote Similarity	0.5849	NPC471628
Remote Similarity	0.5849	NPC56298
Remote Similarity	0.5847	NPC477238
Remote Similarity	0.5841	NPC261750
Remote Similarity	0.5841	NPC1111
Remote Similarity	0.5841	NPC43648
Remote Similarity	0.5833	NPC93630
Remote Similarity	0.5833	NPC80439
Remote Similarity	0.5833	NPC279833
Remote Similarity	0.5833	NPC173690
Remote Similarity	0.5833	NPC6271
Remote Similarity	0.582	NPC476497
Remote Similarity	0.5812	NPC138534
Remote Similarity	0.5812	NPC477986
Remote Similarity	0.5806	NPC325902
Remote Similarity	0.5802	NPC471605

Drug Structure

NPD883 OpenBabel08201723412D 21 22 0 0 1 0 0 0 0 0999 V2000 -3.4641 -2.0000 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 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 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 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 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 0.8660 -1.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1261 0.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 1 0 0 0 8 11 1 0 0 0 0 8 18 1 6 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 1 0 0 0 12 17 1 6 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000082
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60734
ChEBI
CAS Number

Drug Properties

Molecular Weight	259.14
ALogP	-2.1775
MLogP	2.12
XLogP	-0.659
HDA	6
HBD	3
Rotatable Bonds	8
TPSA	90.23
RO5 Violation	0