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 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	105343
0.1-0.2	104946
0.2-0.3	1141
0.3-0.4	191
0.4-0.5	66
0.5-0.6	27
0.6-0.7	8
0.7-0.8	10
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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
High Similarity	1.0	NPC329277
High Similarity	0.9107	NPC73765
High Similarity	0.8571	NPC283698
Intermediate Similarity	0.7857	NPC17892
Intermediate Similarity	0.7857	NPC129613
Intermediate Similarity	0.7612	NPC252167
Intermediate Similarity	0.75	NPC155087
Intermediate Similarity	0.75	NPC190631
Intermediate Similarity	0.75	NPC149843
Intermediate Similarity	0.75	NPC50767
Intermediate Similarity	0.7143	NPC560742
Intermediate Similarity	0.7083	NPC245343
Intermediate Similarity	0.7083	NPC284651
Remote Similarity	0.6892	NPC151040
Remote Similarity	0.6892	NPC96610
Remote Similarity	0.6515	NPC322594
Remote Similarity	0.6471	NPC321029
Remote Similarity	0.6471	NPC572092
Remote Similarity	0.6418	NPC317639
Remote Similarity	0.6377	NPC507095
Remote Similarity	0.6377	NPC547528
Remote Similarity	0.5965	NPC43246
Remote Similarity	0.5965	NPC229347
Remote Similarity	0.5965	NPC89051
Remote Similarity	0.5946	NPC323369
Remote Similarity	0.5946	NPC499224
Remote Similarity	0.5867	NPC557875
Remote Similarity	0.5775	NPC317985
Remote Similarity	0.5775	NPC321648
Remote Similarity	0.5571	NPC328779
Remote Similarity	0.5571	NPC129
Remote Similarity	0.5467	NPC322757
Remote Similarity	0.5432	NPC321185
Remote Similarity	0.5432	NPC320414
Remote Similarity	0.5432	NPC316739
Remote Similarity	0.5432	NPC322438
Remote Similarity	0.5429	NPC611938
Remote Similarity	0.5395	NPC318480
Remote Similarity	0.5352	NPC240517
Remote Similarity	0.5325	NPC548131
Remote Similarity	0.5286	NPC119275
Remote Similarity	0.5152	NPC51116
Remote Similarity	0.5152	NPC318746
Remote Similarity	0.5152	NPC328295
Remote Similarity	0.5143	NPC120887
Remote Similarity	0.5116	NPC322779
Remote Similarity	0.5116	NPC326455
Remote Similarity	0.5116	NPC323628

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