NPASS drugs

Drug Information

Drug ID:	NPD329
Drug Name:	N,N`-diacetyl-L-cystine
Molecular Formula:	C10H16N2O6S2
Canonical SMILES:	OC(=O)[C@@H](N=C(O)C)CSSC[C@@H](C(=O)O)N=C(O)C
Standard InCHI:	InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
Standard InCHIKey:	YTPQSLLEROSACP-YUMQZZPRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD329

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	105
0.1-0.2	20160
0.2-0.3	8858
0.3-0.4	1233
0.4-0.5	340
0.5-0.6	124
0.6-0.7	57
0.7-0.8	10
0.8-0.85	1
0.85-0.9	2
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	0.8723	NPC248970
High Similarity	0.8723	NPC306238
Intermediate Similarity	0.8036	NPC321419
Intermediate Similarity	0.7692	NPC125736
Intermediate Similarity	0.7692	NPC319175
Intermediate Similarity	0.76	NPC185755
Intermediate Similarity	0.76	NPC213876
Intermediate Similarity	0.7255	NPC297220
Intermediate Similarity	0.7213	NPC174304
Intermediate Similarity	0.7213	NPC325597
Intermediate Similarity	0.7049	NPC289691
Intermediate Similarity	0.7037	NPC114990
Intermediate Similarity	0.7031	NPC126779
Remote Similarity	0.6981	NPC227850
Remote Similarity	0.6964	NPC316889
Remote Similarity	0.6964	NPC321118
Remote Similarity	0.6875	NPC319046
Remote Similarity	0.6852	NPC328378
Remote Similarity	0.6792	NPC204364
Remote Similarity	0.6735	NPC327250
Remote Similarity	0.6716	NPC315897
Remote Similarity	0.661	NPC317147
Remote Similarity	0.661	NPC318260
Remote Similarity	0.6607	NPC322946
Remote Similarity	0.6604	NPC228932
Remote Similarity	0.6604	NPC136476
Remote Similarity	0.6604	NPC49952
Remote Similarity	0.6552	NPC327831
Remote Similarity	0.6552	NPC322573
Remote Similarity	0.6545	NPC193989
Remote Similarity	0.6545	NPC170739
Remote Similarity	0.6545	NPC152451
Remote Similarity	0.6522	NPC260324
Remote Similarity	0.65	NPC189301
Remote Similarity	0.65	NPC176164
Remote Similarity	0.6491	NPC329495
Remote Similarity	0.6491	NPC263065
Remote Similarity	0.6491	NPC189178
Remote Similarity	0.6471	NPC326808
Remote Similarity	0.6471	NPC317691
Remote Similarity	0.6471	NPC254482
Remote Similarity	0.6471	NPC110533
Remote Similarity	0.6429	NPC327239
Remote Similarity	0.6393	NPC327748
Remote Similarity	0.6393	NPC321536
Remote Similarity	0.6393	NPC321468
Remote Similarity	0.6393	NPC317143
Remote Similarity	0.6393	NPC254541
Remote Similarity	0.6393	NPC316826
Remote Similarity	0.6349	NPC327252
Remote Similarity	0.6327	NPC69179
Remote Similarity	0.629	NPC143722
Remote Similarity	0.629	NPC327170
Remote Similarity	0.629	NPC329564
Remote Similarity	0.6271	NPC102815
Remote Similarity	0.6207	NPC317815
Remote Similarity	0.6182	NPC118187
Remote Similarity	0.6167	NPC38463
Remote Similarity	0.6167	NPC325985
Remote Similarity	0.614	NPC329181
Remote Similarity	0.614	NPC319110
Remote Similarity	0.6129	NPC320598
Remote Similarity	0.6129	NPC473599
Remote Similarity	0.6111	NPC191136
Remote Similarity	0.6087	NPC16947
Remote Similarity	0.6071	NPC153370
Remote Similarity	0.6071	NPC318523
Remote Similarity	0.6061	NPC470108
Remote Similarity	0.6	NPC25237
Remote Similarity	0.6	NPC198196
Remote Similarity	0.597	NPC470109
Remote Similarity	0.5962	NPC326992
Remote Similarity	0.5962	NPC121517
Remote Similarity	0.5962	NPC168375
Remote Similarity	0.5962	NPC53449
Remote Similarity	0.5938	NPC477644
Remote Similarity	0.5926	NPC198301
Remote Similarity	0.5902	NPC313263
Remote Similarity	0.5882	NPC470110
Remote Similarity	0.5833	NPC145235
Remote Similarity	0.5806	NPC283786
Remote Similarity	0.58	NPC272614
Remote Similarity	0.58	NPC21290
Remote Similarity	0.58	NPC116709
Remote Similarity	0.5797	NPC475808
Remote Similarity	0.5797	NPC474298
Remote Similarity	0.5797	NPC28348
Remote Similarity	0.5797	NPC193280
Remote Similarity	0.5797	NPC474299
Remote Similarity	0.5797	NPC473985
Remote Similarity	0.5797	NPC314273
Remote Similarity	0.5763	NPC19576
Remote Similarity	0.5763	NPC29950
Remote Similarity	0.5758	NPC145658
Remote Similarity	0.5741	NPC291186
Remote Similarity	0.5741	NPC167986
Remote Similarity	0.5714	NPC476291
Remote Similarity	0.5714	NPC476285
Remote Similarity	0.5714	NPC478256
Remote Similarity	0.569	NPC80350
Remote Similarity	0.5667	NPC190184
Remote Similarity	0.5667	NPC197087
Remote Similarity	0.566	NPC237525
Remote Similarity	0.566	NPC326212
Remote Similarity	0.5636	NPC132307
Remote Similarity	0.5636	NPC126925
Remote Similarity	0.5636	NPC43264
Remote Similarity	0.5636	NPC325097

Drug Structure

NPD329 OpenBabel08201723122D 24 23 0 0 1 0 0 0 0 0999 V2000 6.9282 -4.0000 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 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 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 5.1962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 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 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 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 5 1 0 0 0 0 2 6 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 2 3 0 0 0 5 13 1 0 0 0 0 6 12 2 3 0 0 0 6 14 1 0 0 0 0 7 3 1 6 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 4 1 6 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002744
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.04
ALogP	0.2672
MLogP	1.46
XLogP	-0.234
HDA	8
HBD	4
Rotatable Bonds	15
TPSA	190.38
RO5 Violation	0