NPASS drugs

Drug Information

Drug ID:	NPD5342
Drug Name:
Molecular Formula:	C22H34N8O6S2
Canonical SMILES:	CC(=N[C@H]1CSSC[C@H](N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)Cc1cnc[nH]1)O)C)O)C(C)C)C(=N)O)O
Standard InCHI:	InChI=1S/C22H34N8O6S2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33)/t11-,14-,15-,16-,17-/m0/s1
Standard InCHIKey:	FQVLRGLGWNWPSS-BXBUPLCLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5342

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	186
0.1-0.2	22502
0.2-0.3	4410
0.3-0.4	2276
0.4-0.5	1187
0.5-0.6	285
0.6-0.7	24
0.7-0.8	15
0.8-0.85	5
0.85-0.9	0
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
Intermediate Similarity	0.8433	NPC180462
Intermediate Similarity	0.8239	NPC286696
Intermediate Similarity	0.8112	NPC185903
Intermediate Similarity	0.8028	NPC237812
Intermediate Similarity	0.8028	NPC18223
Intermediate Similarity	0.7959	NPC327477
Intermediate Similarity	0.7803	NPC327613
Intermediate Similarity	0.7801	NPC235501
Intermediate Similarity	0.7793	NPC210947
Intermediate Similarity	0.7778	NPC60537
Intermediate Similarity	0.7639	NPC126634
Intermediate Similarity	0.7602	NPC313504
Intermediate Similarity	0.7552	NPC25465
Intermediate Similarity	0.7273	NPC155498
Intermediate Similarity	0.7252	NPC111132
Intermediate Similarity	0.723	NPC470140
Intermediate Similarity	0.72	NPC470139
Intermediate Similarity	0.719	NPC174020
Intermediate Similarity	0.7075	NPC470138
Intermediate Similarity	0.7014	NPC15566
Remote Similarity	0.6842	NPC187191
Remote Similarity	0.6842	NPC326248
Remote Similarity	0.6839	NPC8590
Remote Similarity	0.6718	NPC9639
Remote Similarity	0.6609	NPC477119
Remote Similarity	0.6564	NPC282531
Remote Similarity	0.6544	NPC273327
Remote Similarity	0.6389	NPC477118
Remote Similarity	0.6359	NPC201900
Remote Similarity	0.6354	NPC477120
Remote Similarity	0.6313	NPC238945
Remote Similarity	0.6312	NPC315642
Remote Similarity	0.6312	NPC74306
Remote Similarity	0.6265	NPC473646
Remote Similarity	0.6203	NPC470141
Remote Similarity	0.6129	NPC243319
Remote Similarity	0.6061	NPC477417
Remote Similarity	0.6061	NPC477419
Remote Similarity	0.6037	NPC314774
Remote Similarity	0.6037	NPC315126
Remote Similarity	0.6034	NPC313897
Remote Similarity	0.6034	NPC472790
Remote Similarity	0.6026	NPC470142
Remote Similarity	0.6	NPC197068
Remote Similarity	0.5986	NPC313547
Remote Similarity	0.5981	NPC69843
Remote Similarity	0.598	NPC54981
Remote Similarity	0.5962	NPC323244
Remote Similarity	0.5929	NPC293163
Remote Similarity	0.589	NPC324815
Remote Similarity	0.5882	NPC313514
Remote Similarity	0.5849	NPC328924
Remote Similarity	0.5839	NPC320818
Remote Similarity	0.5829	NPC71238
Remote Similarity	0.5805	NPC195140
Remote Similarity	0.5804	NPC59314
Remote Similarity	0.5776	NPC262926
Remote Similarity	0.5762	NPC68938
Remote Similarity	0.575	NPC57279
Remote Similarity	0.5747	NPC239737
Remote Similarity	0.5741	NPC61198
Remote Similarity	0.5705	NPC41958
Remote Similarity	0.5698	NPC41333
Remote Similarity	0.5698	NPC207633
Remote Similarity	0.5686	NPC282247
Remote Similarity	0.5683	NPC51000
Remote Similarity	0.5682	NPC124276
Remote Similarity	0.5671	NPC62151
Remote Similarity	0.5667	NPC160105
Remote Similarity	0.5659	NPC89562
Remote Similarity	0.5652	NPC189261
Remote Similarity	0.5652	NPC235866
Remote Similarity	0.5631	NPC477418
Remote Similarity	0.5631	NPC477420
Remote Similarity	0.5629	NPC63433
Remote Similarity	0.5628	NPC314603
Remote Similarity	0.5625	NPC104011
Remote Similarity	0.5616	NPC113369
Remote Similarity	0.561	NPC314646
Remote Similarity	0.5607	NPC328479

Drug Structure

NPD5342 OpenBabel08211706322D 46 47 0 0 1 0 0 0 0 0999 V2000 5.1779 -4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 -6.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -4.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -3.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -4.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 -3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -5.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4109 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -4.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -4.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8510 -0.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3334 -1.4447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8695 -2.9597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4586 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -4.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -4.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -3.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -5.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -5.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -3.4106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -1.0251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -3.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 0.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 1.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -5.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -5.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -2.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 -1.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 0.2677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -6.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 1.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 2.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -5.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -1.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 11 3 1 6 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 12 27 2 3 0 0 0 12 31 1 0 0 0 0 13 25 1 0 0 0 0 14 5 1 6 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 1 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 1 0 0 0 17 10 1 6 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 30 2 3 0 0 0 19 33 1 0 0 0 0 20 26 2 3 0 0 0 20 34 1 0 0 0 0 21 28 2 3 0 0 0 21 35 1 0 0 0 0 22 29 2 3 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 37 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000110
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9916058
ChEBI
CAS Number

Drug Properties

Molecular Weight	570.20
ALogP	0.3986
MLogP	2.12
XLogP	0.231
HDA	14
HBD	8
Rotatable Bonds	15
TPSA	286.31
RO5 Violation	2