NPASS drugs

Drug Information

Drug ID:	NPD886
Drug Name:
Molecular Formula:	C12H22AsN3O6S
Canonical SMILES:	C[As](SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C
Standard InCHI:	InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
Standard InCHIKey:	JGDXFQORBMPJGR-YUMQZZPRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD886

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	78
0.1-0.2	15494
0.2-0.3	12742
0.3-0.4	1921
0.4-0.5	389
0.5-0.6	170
0.6-0.7	63
0.7-0.8	23
0.8-0.85	4
0.85-0.9	3
0.9-0.95	3
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	0.9355	NPC174304
High Similarity	0.9355	NPC325597
High Similarity	0.9194	NPC289691
High Similarity	0.8923	NPC319046
High Similarity	0.8788	NPC126779
High Similarity	0.8548	NPC321536
Intermediate Similarity	0.8413	NPC143722
Intermediate Similarity	0.8361	NPC38463
Intermediate Similarity	0.8361	NPC325985
Intermediate Similarity	0.8197	NPC322573
Intermediate Similarity	0.7887	NPC315897
Intermediate Similarity	0.7869	NPC197087
Intermediate Similarity	0.7869	NPC190184
Intermediate Similarity	0.7846	NPC321419
Intermediate Similarity	0.7692	NPC321468
Intermediate Similarity	0.7692	NPC317143
Intermediate Similarity	0.7692	NPC254541
Intermediate Similarity	0.7692	NPC316826
Intermediate Similarity	0.7692	NPC327748
Intermediate Similarity	0.7576	NPC329564
Intermediate Similarity	0.7576	NPC327170
Intermediate Similarity	0.7538	NPC189301
Intermediate Similarity	0.7538	NPC176164
Intermediate Similarity	0.7424	NPC320598
Intermediate Similarity	0.7385	NPC317147
Intermediate Similarity	0.7385	NPC318260
Intermediate Similarity	0.7353	NPC327252
Intermediate Similarity	0.7302	NPC189178
Intermediate Similarity	0.7302	NPC263065
Intermediate Similarity	0.7258	NPC125736
Intermediate Similarity	0.7258	NPC319175
Intermediate Similarity	0.7188	NPC316889
Intermediate Similarity	0.7188	NPC321118
Remote Similarity	0.6984	NPC137958
Remote Similarity	0.6984	NPC273330
Remote Similarity	0.6885	NPC297220
Remote Similarity	0.6875	NPC29950
Remote Similarity	0.6875	NPC19576
Remote Similarity	0.6818	NPC327831
Remote Similarity	0.6818	NPC2801
Remote Similarity	0.6721	NPC327698
Remote Similarity	0.6721	NPC118459
Remote Similarity	0.6719	NPC327239
Remote Similarity	0.6712	NPC118524
Remote Similarity	0.6618	NPC278209
Remote Similarity	0.6615	NPC322946
Remote Similarity	0.6613	NPC185755
Remote Similarity	0.6613	NPC136476
Remote Similarity	0.6613	NPC213876
Remote Similarity	0.6613	NPC248970
Remote Similarity	0.6613	NPC306238
Remote Similarity	0.6613	NPC49952
Remote Similarity	0.6562	NPC328378
Remote Similarity	0.6562	NPC152451
Remote Similarity	0.6562	NPC170739
Remote Similarity	0.6562	NPC193989
Remote Similarity	0.6406	NPC153370
Remote Similarity	0.6406	NPC93081
Remote Similarity	0.6406	NPC140872
Remote Similarity	0.6364	NPC328457
Remote Similarity	0.6351	NPC470108
Remote Similarity	0.6351	NPC325534
Remote Similarity	0.6324	NPC102815
Remote Similarity	0.6316	NPC472579
Remote Similarity	0.6308	NPC43204
Remote Similarity	0.6308	NPC84636
Remote Similarity	0.6308	NPC245027
Remote Similarity	0.6308	NPC324825
Remote Similarity	0.6308	NPC62045
Remote Similarity	0.6308	NPC226027
Remote Similarity	0.6308	NPC162620
Remote Similarity	0.6308	NPC174246
Remote Similarity	0.6308	NPC316231
Remote Similarity	0.6308	NPC112890
Remote Similarity	0.6301	NPC315744
Remote Similarity	0.6269	NPC317815
Remote Similarity	0.6269	NPC329495
Remote Similarity	0.6267	NPC470109
Remote Similarity	0.625	NPC204364
Remote Similarity	0.625	NPC193386
Remote Similarity	0.6212	NPC114990
Remote Similarity	0.6203	NPC476248
Remote Similarity	0.619	NPC329263
Remote Similarity	0.6184	NPC470110
Remote Similarity	0.6146	NPC325339
Remote Similarity	0.6146	NPC72401
Remote Similarity	0.6111	NPC68974
Remote Similarity	0.6094	NPC198196
Remote Similarity	0.6076	NPC55274
Remote Similarity	0.6066	NPC121517
Remote Similarity	0.6066	NPC326992
Remote Similarity	0.6066	NPC168375
Remote Similarity	0.6022	NPC117829
Remote Similarity	0.6	NPC132931
Remote Similarity	0.6	NPC84128
Remote Similarity	0.6	NPC53858
Remote Similarity	0.5976	NPC59867
Remote Similarity	0.5968	NPC254482
Remote Similarity	0.5968	NPC317691
Remote Similarity	0.5968	NPC110533
Remote Similarity	0.5968	NPC326808
Remote Similarity	0.5942	NPC279661
Remote Similarity	0.5942	NPC183845
Remote Similarity	0.5909	NPC227850
Remote Similarity	0.5904	NPC37681
Remote Similarity	0.5897	NPC133183
Remote Similarity	0.589	NPC177191
Remote Similarity	0.5882	NPC314466
Remote Similarity	0.5873	NPC291186
Remote Similarity	0.5873	NPC167986
Remote Similarity	0.5867	NPC88898
Remote Similarity	0.5867	NPC57420
Remote Similarity	0.5867	NPC106216
Remote Similarity	0.5846	NPC228932
Remote Similarity	0.5823	NPC478256
Remote Similarity	0.5811	NPC118429
Remote Similarity	0.5811	NPC477644
Remote Similarity	0.5789	NPC50047
Remote Similarity	0.5789	NPC278881
Remote Similarity	0.5781	NPC132307
Remote Similarity	0.5781	NPC325097
Remote Similarity	0.5781	NPC126925
Remote Similarity	0.5769	NPC81647
Remote Similarity	0.5758	NPC118187
Remote Similarity	0.5735	NPC329181
Remote Similarity	0.5735	NPC319110
Remote Similarity	0.5714	NPC191774
Remote Similarity	0.5698	NPC475542
Remote Similarity	0.5692	NPC191136
Remote Similarity	0.5682	NPC155670
Remote Similarity	0.5682	NPC145748
Remote Similarity	0.5682	NPC95478
Remote Similarity	0.5672	NPC318523
Remote Similarity	0.5658	NPC226453
Remote Similarity	0.5658	NPC103130
Remote Similarity	0.5658	NPC145658
Remote Similarity	0.5652	NPC477729
Remote Similarity	0.5641	NPC222327
Remote Similarity	0.5641	NPC188231
Remote Similarity	0.5625	NPC276294
Remote Similarity	0.5625	NPC477642
Remote Similarity	0.5625	NPC476291
Remote Similarity	0.5625	NPC476285
Remote Similarity	0.5618	NPC227051
Remote Similarity	0.5616	NPC190385
Remote Similarity	0.5616	NPC11433
Remote Similarity	0.5616	NPC245346
Remote Similarity	0.5616	NPC302003

Drug Structure

NPD886 OpenBabel08201723412D 29 28 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 -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 -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 -8.6603 3.0000 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 -4.3301 3.5000 0.0000 As 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 -9.5263 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 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 -7.7942 4.5000 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 23 1 0 0 0 0 7 3 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 6 1 6 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 16 2 3 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 15 2 3 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002265
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11683005
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.04
ALogP	-1.3551
MLogP	1.57
XLogP	-3.086
HDA	9
HBD	5
Rotatable Bonds	18
TPSA	191.1
RO5 Violation	1