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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	182215
0.1-0.2	27100
0.2-0.3	2285
0.3-0.4	115
0.4-0.5	16
0.5-0.6	7
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6	NPC157866
Remote Similarity	0.5714	NPC306238
Remote Similarity	0.5714	NPC248970
Remote Similarity	0.5714	NPC201578
Remote Similarity	0.5517	NPC227850
Remote Similarity	0.5484	NPC189178
Remote Similarity	0.5484	NPC263065
Remote Similarity	0.5333	NPC322946

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	0
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