NPASS drugs

Drug Information

Drug ID:	NPD3129
Drug Name:	Diquafosol
Molecular Formula:	C18H26N4O23P4
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)O
Standard InCHI:	InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
Standard InCHIKey:	NMLMACJWHPHKGR-NCOIDOBVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3129

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	74
0.1-0.2	5276
0.2-0.3	21002
0.3-0.4	3941
0.4-0.5	508
0.5-0.6	45
0.6-0.7	12
0.7-0.8	19
0.8-0.85	5
0.85-0.9	7
0.9-0.95	0
0.95-1	1

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	1.0	NPC329277
High Similarity	0.8969	NPC73765
High Similarity	0.8969	NPC283698
High Similarity	0.8866	NPC36985
High Similarity	0.8866	NPC17892
High Similarity	0.866	NPC320249
High Similarity	0.866	NPC322594
High Similarity	0.8557	NPC324390
Intermediate Similarity	0.8491	NPC149843
Intermediate Similarity	0.8491	NPC155087
Intermediate Similarity	0.8218	NPC317639
Intermediate Similarity	0.8144	NPC89051
Intermediate Similarity	0.8144	NPC43246
Intermediate Similarity	0.7941	NPC318166
Intermediate Similarity	0.7941	NPC324516
Intermediate Similarity	0.7835	NPC106780
Intermediate Similarity	0.7745	NPC327344
Intermediate Similarity	0.757	NPC328914
Intermediate Similarity	0.7549	NPC315063
Intermediate Similarity	0.7547	NPC328779
Intermediate Similarity	0.7453	NPC120887
Intermediate Similarity	0.7438	NPC284651
Intermediate Similarity	0.7358	NPC280946
Intermediate Similarity	0.7358	NPC6166
Intermediate Similarity	0.7358	NPC226769
Intermediate Similarity	0.7353	NPC163352
Intermediate Similarity	0.7353	NPC210456
Intermediate Similarity	0.729	NPC90240
Intermediate Similarity	0.7264	NPC329384
Intermediate Similarity	0.7157	NPC325723
Intermediate Similarity	0.7059	NPC112842
Intermediate Similarity	0.7059	NPC71339
Remote Similarity	0.6887	NPC171116
Remote Similarity	0.6869	NPC329077
Remote Similarity	0.6698	NPC62927
Remote Similarity	0.6698	NPC190334
Remote Similarity	0.6693	NPC315058
Remote Similarity	0.6538	NPC313962
Remote Similarity	0.6471	NPC325902
Remote Similarity	0.6415	NPC229249
Remote Similarity	0.6222	NPC318142
Remote Similarity	0.6036	NPC328806
Remote Similarity	0.6031	NPC325750
Remote Similarity	0.6	NPC478024
Remote Similarity	0.5926	NPC319753
Remote Similarity	0.5922	NPC315806
Remote Similarity	0.5841	NPC109188
Remote Similarity	0.5736	NPC313813
Remote Similarity	0.5686	NPC316244

Drug Structure

NPD3129 OpenBabel08211702562D 59 62 0 0 1 0 0 0 0 0999 V2000 2.8385 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 -0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 -1.0517 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 -3.5000 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5000 -3.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9431 4.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4659 -0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 2.6456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0878 -3.9430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6636 3.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0388 -3.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2024 2.8147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0388 -2.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2205 4.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7614 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 4.6227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 -1.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 3.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8479 -2.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2749 -0.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 -4.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 4.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8479 -4.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 4.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 -3.4474 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 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.0000 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 -3.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -2.3250 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 -2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0000 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 -2.0000 -4.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.6656 3.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1885 -0.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 3.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 -5.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 4.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 -5.2163 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 -0.5000 -3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 5 1 6 0 0 0 7 11 1 0 0 0 0 7 41 1 0 0 0 0 8 6 1 6 0 0 0 8 12 1 0 0 0 0 8 42 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 1 0 0 0 12 14 1 0 0 0 0 12 26 1 1 0 0 0 13 15 1 0 0 0 0 13 27 1 1 0 0 0 14 16 1 0 0 0 0 14 28 1 1 0 0 0 15 21 1 6 0 0 0 15 41 1 0 0 0 0 16 22 1 6 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 29 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 30 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 31 46 1 0 0 0 0 31 56 1 0 0 0 0 32 46 2 0 0 0 0 33 47 1 0 0 0 0 33 57 1 0 0 0 0 34 47 2 0 0 0 0 35 48 1 0 0 0 0 35 58 1 0 0 0 0 36 48 2 0 0 0 0 37 49 1 0 0 0 0 37 59 1 0 0 0 0 38 49 2 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 44 47 1 0 0 0 0 44 49 1 0 0 0 0 45 48 1 0 0 0 0 45 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000774
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	148197
ChEBI
CAS Number

Drug Properties

Molecular Weight	789.99
ALogP	-5.2592
MLogP	0.03
XLogP	-8.32
HDA	27
HBD	10
Rotatable Bonds	24
TPSA	439.77
RO5 Violation	3