NPASS drugs

Drug Information

Drug ID:	NPD1825
Drug Name:
Molecular Formula:	C15H27N3O6S
Canonical SMILES:	SCC[C@@H](C(=N[C@@H](C(=O)O)C(C)C)O)N=C(CCC[C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1
Standard InCHIKey:	WDPVNDRNBJNETA-JBLDHEPKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1825

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	31
0.1-0.2	10254
0.2-0.3	15082
0.3-0.4	4551
0.4-0.5	661
0.5-0.6	213
0.6-0.7	72
0.7-0.8	20
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC315897
Intermediate Similarity	0.8182	NPC254541
Intermediate Similarity	0.8116	NPC325597
Intermediate Similarity	0.8116	NPC174304
Intermediate Similarity	0.803	NPC189301
Intermediate Similarity	0.803	NPC176164
Intermediate Similarity	0.7971	NPC289691
Intermediate Similarity	0.791	NPC317143
Intermediate Similarity	0.791	NPC321468
Intermediate Similarity	0.791	NPC320598
Intermediate Similarity	0.791	NPC316826
Intermediate Similarity	0.791	NPC327748
Intermediate Similarity	0.7794	NPC327170
Intermediate Similarity	0.7794	NPC329564
Intermediate Similarity	0.7612	NPC317147
Intermediate Similarity	0.7612	NPC318260
Intermediate Similarity	0.7534	NPC319046
Intermediate Similarity	0.7432	NPC126779
Intermediate Similarity	0.7424	NPC316889
Intermediate Similarity	0.7424	NPC321118
Intermediate Similarity	0.7286	NPC321419
Intermediate Similarity	0.7143	NPC321536
Intermediate Similarity	0.7111	NPC117829
Intermediate Similarity	0.7101	NPC278209
Intermediate Similarity	0.7042	NPC143722
Intermediate Similarity	0.7027	NPC470108
Remote Similarity	0.697	NPC319175
Remote Similarity	0.6957	NPC38463
Remote Similarity	0.6957	NPC325985
Remote Similarity	0.6933	NPC470109
Remote Similarity	0.6912	NPC183845
Remote Similarity	0.6912	NPC279661
Remote Similarity	0.6866	NPC322946
Remote Similarity	0.6842	NPC470110
Remote Similarity	0.6818	NPC328378
Remote Similarity	0.6818	NPC324825
Remote Similarity	0.6818	NPC112890
Remote Similarity	0.6818	NPC316231
Remote Similarity	0.6812	NPC322573
Remote Similarity	0.6716	NPC125736
Remote Similarity	0.6567	NPC62045
Remote Similarity	0.6567	NPC43204
Remote Similarity	0.6567	NPC174246
Remote Similarity	0.6567	NPC84636
Remote Similarity	0.6567	NPC226027
Remote Similarity	0.6567	NPC245027
Remote Similarity	0.6567	NPC162620
Remote Similarity	0.6538	NPC472579
Remote Similarity	0.6533	NPC315744
Remote Similarity	0.6522	NPC190184
Remote Similarity	0.6522	NPC197087
Remote Similarity	0.6506	NPC37681
Remote Similarity	0.6494	NPC222327
Remote Similarity	0.6494	NPC188231
Remote Similarity	0.6471	NPC314466
Remote Similarity	0.6456	NPC478256
Remote Similarity	0.642	NPC476248
Remote Similarity	0.6418	NPC140872
Remote Similarity	0.6418	NPC93081
Remote Similarity	0.6375	NPC328457
Remote Similarity	0.6364	NPC248970
Remote Similarity	0.6364	NPC136476
Remote Similarity	0.6364	NPC297220
Remote Similarity	0.6364	NPC49952
Remote Similarity	0.6364	NPC306238
Remote Similarity	0.6338	NPC327831
Remote Similarity	0.6316	NPC57420
Remote Similarity	0.6264	NPC193386
Remote Similarity	0.6234	NPC278881
Remote Similarity	0.6212	NPC327698
Remote Similarity	0.6212	NPC118459
Remote Similarity	0.6184	NPC327252
Remote Similarity	0.6125	NPC15864
Remote Similarity	0.6119	NPC213876
Remote Similarity	0.6119	NPC185755
Remote Similarity	0.6118	NPC316242
Remote Similarity	0.6118	NPC191774
Remote Similarity	0.6098	NPC55274
Remote Similarity	0.6087	NPC193989
Remote Similarity	0.6087	NPC152451
Remote Similarity	0.6087	NPC170739
Remote Similarity	0.6061	NPC325097
Remote Similarity	0.6061	NPC126925
Remote Similarity	0.6061	NPC132307
Remote Similarity	0.6061	NPC323974
Remote Similarity	0.6056	NPC263065
Remote Similarity	0.6056	NPC189178
Remote Similarity	0.6053	NPC314510
Remote Similarity	0.6047	NPC315131
Remote Similarity	0.6047	NPC315535
Remote Similarity	0.6047	NPC478017
Remote Similarity	0.6024	NPC43219
Remote Similarity	0.6023	NPC84128
Remote Similarity	0.6023	NPC53858
Remote Similarity	0.6	NPC268927
Remote Similarity	0.6	NPC276928
Remote Similarity	0.6	NPC50457
Remote Similarity	0.6	NPC64250
Remote Similarity	0.5952	NPC327272
Remote Similarity	0.5952	NPC86064
Remote Similarity	0.5942	NPC153370
Remote Similarity	0.5926	NPC133183
Remote Similarity	0.5921	NPC68974
Remote Similarity	0.5915	NPC155512
Remote Similarity	0.5897	NPC313420
Remote Similarity	0.589	NPC102815
Remote Similarity	0.5889	NPC199072
Remote Similarity	0.5867	NPC190385
Remote Similarity	0.5867	NPC319279
Remote Similarity	0.5859	NPC132931
Remote Similarity	0.5857	NPC80350
Remote Similarity	0.5854	NPC477642
Remote Similarity	0.5854	NPC476285
Remote Similarity	0.5854	NPC476291
Remote Similarity	0.5844	NPC477644
Remote Similarity	0.5844	NPC118429
Remote Similarity	0.5842	NPC325339
Remote Similarity	0.5842	NPC72401
Remote Similarity	0.5833	NPC317815
Remote Similarity	0.5833	NPC329495
Remote Similarity	0.5823	NPC41429
Remote Similarity	0.5814	NPC472594
Remote Similarity	0.5797	NPC204364
Remote Similarity	0.578	NPC288109
Remote Similarity	0.5775	NPC319110
Remote Similarity	0.5775	NPC327239
Remote Similarity	0.5775	NPC137958
Remote Similarity	0.5775	NPC114990
Remote Similarity	0.5775	NPC329181
Remote Similarity	0.5775	NPC273330
Remote Similarity	0.5769	NPC105297
Remote Similarity	0.5758	NPC317691
Remote Similarity	0.5758	NPC326808
Remote Similarity	0.5758	NPC110533
Remote Similarity	0.5758	NPC254482
Remote Similarity	0.5714	NPC87359
Remote Similarity	0.5714	NPC477641
Remote Similarity	0.5714	NPC141325
Remote Similarity	0.5714	NPC180402
Remote Similarity	0.5714	NPC145748
Remote Similarity	0.5714	NPC95478
Remote Similarity	0.5714	NPC320865
Remote Similarity	0.5714	NPC155670
Remote Similarity	0.5714	NPC477643
Remote Similarity	0.5714	NPC472351
Remote Similarity	0.5696	NPC145658
Remote Similarity	0.5696	NPC226453
Remote Similarity	0.5696	NPC103130
Remote Similarity	0.5694	NPC471131
Remote Similarity	0.5694	NPC19576
Remote Similarity	0.5694	NPC29950
Remote Similarity	0.5684	NPC477729
Remote Similarity	0.5679	NPC118524
Remote Similarity	0.5679	NPC314221
Remote Similarity	0.5679	NPC60424
Remote Similarity	0.5676	NPC2801
Remote Similarity	0.5672	NPC276294
Remote Similarity	0.5658	NPC11433
Remote Similarity	0.5658	NPC245346
Remote Similarity	0.5658	NPC302003
Remote Similarity	0.5652	NPC227051
Remote Similarity	0.5652	NPC198196
Remote Similarity	0.5647	NPC266888
Remote Similarity	0.5647	NPC209156
Remote Similarity	0.5647	NPC256312
Remote Similarity	0.5647	NPC138435
Remote Similarity	0.5647	NPC161774
Remote Similarity	0.5638	NPC473495
Remote Similarity	0.5625	NPC128559
Remote Similarity	0.5618	NPC157173
Remote Similarity	0.561	NPC250953
Remote Similarity	0.5606	NPC326992
Remote Similarity	0.5606	NPC121517
Remote Similarity	0.5606	NPC168375

Drug Structure

NPD1825 OpenBabel08211701082D 32 31 0 0 1 0 0 0 0 0999 V2000 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 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 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 1 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 1.7321 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 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 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 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 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 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 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 25 1 0 0 0 0 9 4 1 6 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 6 1 1 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 17 2 3 0 0 0 11 19 1 0 0 0 0 12 8 1 6 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 3 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003223
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	14136481
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.16
ALogP	-1.5977
MLogP	2.01
XLogP	-1.973
HDA	9
HBD	5
Rotatable Bonds	20
TPSA	204.6
RO5 Violation	1