NPASS drugs

Drug Information

Drug ID:	NPD2262
Drug Name:
Molecular Formula:	C16H29N3O6S
Canonical SMILES:	CCCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:	InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
Standard InCHIKey:	HXJDWCWJDCOHDG-RYUDHWBXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2262

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	51
0.1-0.2	13742
0.2-0.3	14010
0.3-0.4	2387
0.4-0.5	455
0.5-0.6	159
0.6-0.7	62
0.7-0.8	17
0.8-0.85	3
0.85-0.9	4
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
High Similarity	0.8788	NPC174304
High Similarity	0.8788	NPC325597
High Similarity	0.8636	NPC289691
High Similarity	0.8551	NPC126779
Intermediate Similarity	0.8406	NPC319046
Intermediate Similarity	0.8182	NPC321419
Intermediate Similarity	0.803	NPC321536
Intermediate Similarity	0.791	NPC143722
Intermediate Similarity	0.7846	NPC325985
Intermediate Similarity	0.7846	NPC38463
Intermediate Similarity	0.7703	NPC315897
Intermediate Similarity	0.7692	NPC322573
Intermediate Similarity	0.75	NPC254541
Intermediate Similarity	0.7385	NPC190184
Intermediate Similarity	0.7385	NPC197087
Intermediate Similarity	0.7353	NPC176164
Intermediate Similarity	0.7353	NPC189301
Intermediate Similarity	0.7246	NPC321468
Intermediate Similarity	0.7246	NPC316826
Intermediate Similarity	0.7246	NPC327748
Intermediate Similarity	0.7246	NPC320598
Intermediate Similarity	0.7246	NPC317143
Intermediate Similarity	0.7143	NPC327170
Intermediate Similarity	0.7143	NPC329564
Remote Similarity	0.6957	NPC318260
Remote Similarity	0.6957	NPC317147
Remote Similarity	0.6944	NPC327252
Remote Similarity	0.6923	NPC193989
Remote Similarity	0.6923	NPC170739
Remote Similarity	0.6923	NPC152451
Remote Similarity	0.6915	NPC325339
Remote Similarity	0.6915	NPC72401
Remote Similarity	0.6897	NPC193386
Remote Similarity	0.6866	NPC189178
Remote Similarity	0.6866	NPC263065
Remote Similarity	0.6818	NPC125736
Remote Similarity	0.6818	NPC319175
Remote Similarity	0.6774	NPC132931
Remote Similarity	0.6765	NPC316889
Remote Similarity	0.6765	NPC321118
Remote Similarity	0.6667	NPC102815
Remote Similarity	0.663	NPC117829
Remote Similarity	0.6618	NPC317815
Remote Similarity	0.6615	NPC204364
Remote Similarity	0.6567	NPC137958
Remote Similarity	0.6567	NPC273330
Remote Similarity	0.6567	NPC114990
Remote Similarity	0.6479	NPC278209
Remote Similarity	0.6471	NPC29950
Remote Similarity	0.6471	NPC19576
Remote Similarity	0.6462	NPC198196
Remote Similarity	0.6462	NPC297220
Remote Similarity	0.6429	NPC327831
Remote Similarity	0.6429	NPC2801
Remote Similarity	0.6364	NPC470109
Remote Similarity	0.6364	NPC118524
Remote Similarity	0.6324	NPC327239
Remote Similarity	0.6308	NPC118459
Remote Similarity	0.6308	NPC327698
Remote Similarity	0.6282	NPC470110
Remote Similarity	0.6234	NPC470108
Remote Similarity	0.6232	NPC322946
Remote Similarity	0.6212	NPC136476
Remote Similarity	0.6212	NPC49952
Remote Similarity	0.6212	NPC185755
Remote Similarity	0.6212	NPC248970
Remote Similarity	0.6212	NPC306238
Remote Similarity	0.6212	NPC213876
Remote Similarity	0.6203	NPC472579
Remote Similarity	0.6184	NPC315744
Remote Similarity	0.6176	NPC328378
Remote Similarity	0.6176	NPC316231
Remote Similarity	0.6176	NPC324825
Remote Similarity	0.6176	NPC112890
Remote Similarity	0.6136	NPC199072
Remote Similarity	0.6129	NPC319473
Remote Similarity	0.6098	NPC476248
Remote Similarity	0.6056	NPC145235
Remote Similarity	0.6049	NPC328457
Remote Similarity	0.6029	NPC93081
Remote Similarity	0.6029	NPC153370
Remote Similarity	0.6029	NPC140872
Remote Similarity	0.6027	NPC283786
Remote Similarity	0.6026	NPC325534
Remote Similarity	0.6022	NPC319021
Remote Similarity	0.6	NPC68974
Remote Similarity	0.5977	NPC314466
Remote Similarity	0.5976	NPC55274
Remote Similarity	0.5942	NPC43204
Remote Similarity	0.5942	NPC162620
Remote Similarity	0.5942	NPC84636
Remote Similarity	0.5942	NPC62045
Remote Similarity	0.5942	NPC226027
Remote Similarity	0.5942	NPC245027
Remote Similarity	0.5942	NPC174246
Remote Similarity	0.5926	NPC478256
Remote Similarity	0.5915	NPC329495
Remote Similarity	0.5909	NPC53858
Remote Similarity	0.5909	NPC84128
Remote Similarity	0.5876	NPC144780
Remote Similarity	0.5857	NPC329181
Remote Similarity	0.5857	NPC319110
Remote Similarity	0.5833	NPC183845
Remote Similarity	0.5833	NPC279661
Remote Similarity	0.5821	NPC329263
Remote Similarity	0.5814	NPC37681
Remote Similarity	0.5811	NPC82239
Remote Similarity	0.5778	NPC145748
Remote Similarity	0.5778	NPC95478
Remote Similarity	0.5778	NPC155670
Remote Similarity	0.5769	NPC57420
Remote Similarity	0.5745	NPC477729
Remote Similarity	0.5714	NPC227051
Remote Similarity	0.5714	NPC477644
Remote Similarity	0.5698	NPC59867
Remote Similarity	0.5696	NPC278881
Remote Similarity	0.5692	NPC326992
Remote Similarity	0.5692	NPC168375
Remote Similarity	0.5692	NPC121517
Remote Similarity	0.5688	NPC288109
Remote Similarity	0.5632	NPC191774
Remote Similarity	0.5632	NPC316242
Remote Similarity	0.561	NPC133183
Remote Similarity	0.561	NPC28348
Remote Similarity	0.561	NPC475808
Remote Similarity	0.561	NPC474298
Remote Similarity	0.561	NPC474299
Remote Similarity	0.561	NPC473985
Remote Similarity	0.5606	NPC326808
Remote Similarity	0.5606	NPC254482
Remote Similarity	0.5606	NPC317691
Remote Similarity	0.5606	NPC110533

Drug Structure

NPD2262 OpenBabel08211701392D 32 31 0 0 1 0 0 0 0 0999 V2000 -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 -2.5981 4.5000 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 -4.3301 4.5000 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 -5.1962 3.0000 0.0000 S 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 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 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 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 26 1 0 0 0 0 11 6 1 6 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 10 1 6 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 19 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 18 2 3 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001138
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	97536
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.18
ALogP	-2.6488
MLogP	2.12
XLogP	-1.191
HDA	9
HBD	5
Rotatable Bonds	21
TPSA	191.1
RO5 Violation	1