NPASS drugs

Drug Information

Drug ID:	NPD3139
Drug Name:	Denufosol
Molecular Formula:	C18H27N5O21P4
Canonical SMILES:	N=c1ccn(c(n1)O)[C@@H]1O[C@@H]([C@H](C1)O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O)O)O)O)O
Standard InCHI:	InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1
Standard InCHIKey:	FPNPSEMJLALQSA-MIYUEGBISA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3139

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	104
0.1-0.2	7324
0.2-0.3	20093
0.3-0.4	2873
0.4-0.5	389
0.5-0.6	63
0.6-0.7	16
0.7-0.8	15
0.8-0.85	12
0.85-0.9	0
0.9-0.95	1
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	0.9151	NPC329277
Intermediate Similarity	0.8411	NPC328914
Intermediate Similarity	0.8396	NPC328779
Intermediate Similarity	0.8302	NPC120887
Intermediate Similarity	0.8208	NPC73765
Intermediate Similarity	0.8208	NPC283698
Intermediate Similarity	0.8208	NPC280946
Intermediate Similarity	0.8208	NPC226769
Intermediate Similarity	0.8208	NPC6166
Intermediate Similarity	0.8131	NPC90240
Intermediate Similarity	0.8113	NPC36985
Intermediate Similarity	0.8113	NPC17892
Intermediate Similarity	0.8113	NPC329384
Intermediate Similarity	0.7925	NPC320249
Intermediate Similarity	0.7925	NPC322594
Intermediate Similarity	0.783	NPC324390
Intermediate Similarity	0.7826	NPC155087
Intermediate Similarity	0.7826	NPC149843
Intermediate Similarity	0.7547	NPC190334
Intermediate Similarity	0.7547	NPC62927
Intermediate Similarity	0.7545	NPC317639
Intermediate Similarity	0.7453	NPC89051
Intermediate Similarity	0.7453	NPC43246
Intermediate Similarity	0.7297	NPC318166
Intermediate Similarity	0.7297	NPC324516
Intermediate Similarity	0.7264	NPC229249
Intermediate Similarity	0.717	NPC106780
Intermediate Similarity	0.7117	NPC327344
Remote Similarity	0.6937	NPC315063
Remote Similarity	0.6923	NPC284651
Remote Similarity	0.6889	NPC318142
Remote Similarity	0.6847	NPC328806
Remote Similarity	0.6757	NPC163352
Remote Similarity	0.6757	NPC210456
Remote Similarity	0.6577	NPC325723
Remote Similarity	0.6493	NPC315058
Remote Similarity	0.6486	NPC71339
Remote Similarity	0.6486	NPC112842
Remote Similarity	0.6434	NPC313813
Remote Similarity	0.635	NPC313962
Remote Similarity	0.6348	NPC171116
Remote Similarity	0.6296	NPC329077
Remote Similarity	0.6019	NPC315806
Remote Similarity	0.6013	NPC14590
Remote Similarity	0.5956	NPC245534
Remote Similarity	0.5946	NPC325902
Remote Similarity	0.5933	NPC64705
Remote Similarity	0.5933	NPC232408
Remote Similarity	0.587	NPC325750
Remote Similarity	0.5867	NPC317746
Remote Similarity	0.5867	NPC177169
Remote Similarity	0.58	NPC211820
Remote Similarity	0.58	NPC318590
Remote Similarity	0.58	NPC251233
Remote Similarity	0.5762	NPC274384
Remote Similarity	0.5762	NPC89147
Remote Similarity	0.5667	NPC186619

Drug Structure

NPD3139 OpenBabel08211702562D 58 61 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 0.6636 3.3147 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 1.4067 2.6456 0.0000 C 0 0 1 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 -0.2024 2.8147 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 6.0388 -3.6340 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 -3.8566 4.4417 0.0000 N 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 2.3849 2.8535 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 4.7788 -4.8940 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 -3.9611 5.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 2.1104 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 5.4479 -5.6372 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 -0.5160 5.7983 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 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 6 0 0 0 9 6 1 1 0 0 0 9 40 1 0 0 0 0 10 7 1 1 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 25 1 0 0 0 0 13 5 1 1 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 6 0 0 0 15 16 1 0 0 0 0 15 27 1 6 0 0 0 16 23 1 1 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 29 2 0 0 0 0 19 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 45 1 0 0 0 0 30 55 1 0 0 0 0 31 45 2 0 0 0 0 32 46 1 0 0 0 0 32 56 1 0 0 0 0 33 46 2 0 0 0 0 34 47 1 0 0 0 0 34 57 1 0 0 0 0 35 47 2 0 0 0 0 36 48 1 0 0 0 0 36 58 1 0 0 0 0 37 48 2 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 42 45 1 0 0 0 0 42 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 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000848
DrugBank	DB04983
ChEMBL	CHEMBL507282
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03685
PubChem CID	9875516
ChEBI
CAS Number	211448-85-0

Drug Properties

Molecular Weight	773.01
ALogP	-4.8783
MLogP	0.14
XLogP	-6.543
HDA	26
HBD	10
Rotatable Bonds	23
TPSA	426.32
RO5 Violation	3