NPASS drugs

Drug Information

Drug ID:	NPD3085
Drug Name:	S-110
Molecular Formula:	C18H24N9O10P
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(=N)nc2[O-])O)n1cnc(=N)nc1O
Standard InCHI:	InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/p-1/t7-,8-,9+,10+,11+,12+/m0/s1
Standard InCHIKey:	GUWXKKAWLCENJA-WGWHJZDNSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3085

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	452
0.1-0.2	20237
0.2-0.3	7206
0.3-0.4	2516
0.4-0.5	308
0.5-0.6	81
0.6-0.7	26
0.7-0.8	47
0.8-0.85	1
0.85-0.9	5
0.9-0.95	11
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	0.9353	NPC317746
High Similarity	0.932	NPC14590
High Similarity	0.9286	NPC64705
High Similarity	0.9286	NPC232408
High Similarity	0.9281	NPC318590
High Similarity	0.9281	NPC211820
High Similarity	0.9281	NPC251233
High Similarity	0.9275	NPC186619
High Similarity	0.9214	NPC274384
High Similarity	0.9214	NPC177169
High Similarity	0.9214	NPC89147
High Similarity	0.8921	NPC30326
High Similarity	0.8841	NPC262926
High Similarity	0.8777	NPC61198
High Similarity	0.8561	NPC324009
High Similarity	0.85	NPC319221
Intermediate Similarity	0.8252	NPC320818
Intermediate Similarity	0.7935	NPC174802
Intermediate Similarity	0.7919	NPC315642
Intermediate Similarity	0.7919	NPC74306
Intermediate Similarity	0.7871	NPC130586
Intermediate Similarity	0.7871	NPC164952
Intermediate Similarity	0.7871	NPC302778
Intermediate Similarity	0.7871	NPC212551
Intermediate Similarity	0.7857	NPC211025
Intermediate Similarity	0.7857	NPC85689
Intermediate Similarity	0.7857	NPC161224
Intermediate Similarity	0.7857	NPC185991
Intermediate Similarity	0.7834	NPC226245
Intermediate Similarity	0.7826	NPC327579
Intermediate Similarity	0.7812	NPC323091
Intermediate Similarity	0.7806	NPC321814
Intermediate Similarity	0.7792	NPC326694
Intermediate Similarity	0.7778	NPC121222
Intermediate Similarity	0.7771	NPC224076
Intermediate Similarity	0.7758	NPC326529
Intermediate Similarity	0.773	NPC326082
Intermediate Similarity	0.7722	NPC316618
Intermediate Similarity	0.7711	NPC324198
Intermediate Similarity	0.7711	NPC319100
Intermediate Similarity	0.75	NPC261595
Intermediate Similarity	0.7468	NPC107374
Intermediate Similarity	0.7468	NPC21448
Intermediate Similarity	0.7468	NPC156461
Intermediate Similarity	0.7455	NPC324033
Intermediate Similarity	0.7455	NPC321458
Intermediate Similarity	0.7419	NPC164665
Intermediate Similarity	0.7419	NPC189068
Intermediate Similarity	0.7396	NPC189261
Intermediate Similarity	0.7372	NPC219313
Intermediate Similarity	0.7372	NPC269827
Intermediate Similarity	0.7372	NPC309832
Intermediate Similarity	0.7338	NPC229974
Intermediate Similarity	0.732	NPC161659
Intermediate Similarity	0.732	NPC209525
Intermediate Similarity	0.725	NPC321052
Intermediate Similarity	0.7226	NPC314152
Intermediate Similarity	0.7208	NPC317821
Intermediate Similarity	0.7178	NPC239737
Intermediate Similarity	0.7143	NPC472816
Intermediate Similarity	0.7117	NPC52238
Intermediate Similarity	0.7073	NPC311197
Intermediate Similarity	0.7073	NPC313754
Intermediate Similarity	0.7073	NPC54320
Remote Similarity	0.6933	NPC207633
Remote Similarity	0.6928	NPC195140
Remote Similarity	0.6914	NPC150853
Remote Similarity	0.6852	NPC136349
Remote Similarity	0.6829	NPC328479
Remote Similarity	0.6815	NPC129756
Remote Similarity	0.6554	NPC313897
Remote Similarity	0.6541	NPC33996
Remote Similarity	0.6532	NPC324484
Remote Similarity	0.6514	NPC290959
Remote Similarity	0.6507	NPC313547
Remote Similarity	0.6494	NPC325906
Remote Similarity	0.6374	NPC93365
Remote Similarity	0.6338	NPC59314
Remote Similarity	0.6304	NPC24589
Remote Similarity	0.629	NPC313514
Remote Similarity	0.629	NPC282458
Remote Similarity	0.629	NPC78941
Remote Similarity	0.625	NPC119133
Remote Similarity	0.6216	NPC41958
Remote Similarity	0.6172	NPC107160
Remote Similarity	0.6161	NPC21461
Remote Similarity	0.615	NPC158055
Remote Similarity	0.6133	NPC63433
Remote Similarity	0.6127	NPC293163
Remote Similarity	0.6	NPC10466
Remote Similarity	0.599	NPC276373
Remote Similarity	0.596	NPC5802
Remote Similarity	0.5934	NPC222174
Remote Similarity	0.593	NPC157821
Remote Similarity	0.5874	NPC320256
Remote Similarity	0.5856	NPC33382
Remote Similarity	0.5824	NPC168702
Remote Similarity	0.5824	NPC125659
Remote Similarity	0.581	NPC321393
Remote Similarity	0.5795	NPC60537
Remote Similarity	0.5762	NPC250178
Remote Similarity	0.5742	NPC240084
Remote Similarity	0.5714	NPC180462
Remote Similarity	0.564	NPC174020

Drug Structure

NPD3085 OpenBabel08211702562D 45 49 0 0 1 0 0 0 0 0999 V2000 4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3867 2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -1.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -0.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 3.2628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -2.4364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 0.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7880 1.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -0.7138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -1.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 3.1583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2622 -0.0093 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 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 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 -0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -7.0146 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 -1.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -0.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -4.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 28 1 0 0 0 0 4 34 1 0 0 0 0 5 21 2 0 0 0 0 5 26 1 0 0 0 0 6 22 2 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 6 0 0 0 8 9 1 0 0 0 0 8 37 1 6 0 0 0 9 3 1 1 0 0 0 9 35 1 0 0 0 0 10 4 1 1 0 0 0 10 36 1 0 0 0 0 11 1 1 1 0 0 0 11 26 1 0 0 0 0 11 36 1 0 0 0 0 12 2 1 1 0 0 0 12 27 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 18 31 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 31 44 1 0 0 0 0 32 38 1 0 0 0 0 32 45 1 0 0 0 0 33 38 2 0 0 0 0 34 38 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 30 -1 M END $$$$

External Identifiers

TTD	DIB003121
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.13
ALogP	-4.1648
MLogP	1.24
XLogP	-2.815
HDA	19
HBD	7
Rotatable Bonds	13
TPSA	285.65
RO5 Violation	2