NPASS drugs

Drug Information

Drug ID:	NPD3138
Drug Name:	Denufosol Tetrasodium
Molecular Formula:	C18H27N5O21P4.4Na
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-].[Na+].[Na+].[Na+].[Na+]
Standard InCHI:	InChI=1S/C18H27N5O21P4.4Na/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);;;;/q;4*+1/p-4/t8-,9+,10+,13+,14+,15+,16+;;;;/m0..../s1
Standard InCHIKey:	PASYJVRFGUDDEW-WMUGRWSXSA-J
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3138

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	95
0.1-0.2	8079
0.2-0.3	19442
0.3-0.4	2794
0.4-0.5	370
0.5-0.6	65
0.6-0.7	16
0.7-0.8	16
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	0.9057	NPC329277
Intermediate Similarity	0.8491	NPC328914
Intermediate Similarity	0.8476	NPC328779
Intermediate Similarity	0.8381	NPC120887
Intermediate Similarity	0.8286	NPC226769
Intermediate Similarity	0.8286	NPC280946
Intermediate Similarity	0.8286	NPC6166
Intermediate Similarity	0.8208	NPC90240
Intermediate Similarity	0.819	NPC329384
Intermediate Similarity	0.8113	NPC73765
Intermediate Similarity	0.8113	NPC283698
Intermediate Similarity	0.8019	NPC36985
Intermediate Similarity	0.8019	NPC17892
Intermediate Similarity	0.783	NPC322594
Intermediate Similarity	0.783	NPC320249
Intermediate Similarity	0.7739	NPC149843
Intermediate Similarity	0.7739	NPC155087
Intermediate Similarity	0.7736	NPC324390
Intermediate Similarity	0.7619	NPC190334
Intermediate Similarity	0.7619	NPC62927
Intermediate Similarity	0.7455	NPC317639
Intermediate Similarity	0.7358	NPC43246
Intermediate Similarity	0.7358	NPC89051
Intermediate Similarity	0.7333	NPC229249
Intermediate Similarity	0.7207	NPC324516
Intermediate Similarity	0.7207	NPC318166
Intermediate Similarity	0.7075	NPC106780
Intermediate Similarity	0.7027	NPC327344
Intermediate Similarity	0.7	NPC315063
Remote Similarity	0.694	NPC318142
Remote Similarity	0.6909	NPC328806
Remote Similarity	0.6846	NPC284651
Remote Similarity	0.6667	NPC163352
Remote Similarity	0.6667	NPC210456
Remote Similarity	0.6636	NPC325723
Remote Similarity	0.6484	NPC313813
Remote Similarity	0.6418	NPC315058
Remote Similarity	0.6396	NPC71339
Remote Similarity	0.6396	NPC112842
Remote Similarity	0.6355	NPC329077
Remote Similarity	0.6277	NPC313962
Remote Similarity	0.6261	NPC171116
Remote Similarity	0.6075	NPC315806
Remote Similarity	0.6	NPC325902
Remote Similarity	0.6	NPC245534
Remote Similarity	0.5949	NPC14590
Remote Similarity	0.5867	NPC232408
Remote Similarity	0.5867	NPC64705
Remote Similarity	0.58	NPC317746
Remote Similarity	0.58	NPC177169
Remote Similarity	0.5797	NPC325750
Remote Similarity	0.5733	NPC211820
Remote Similarity	0.5733	NPC318590
Remote Similarity	0.5733	NPC251233
Remote Similarity	0.5695	NPC89147
Remote Similarity	0.5695	NPC274384
Remote Similarity	0.5639	NPC478024
Remote Similarity	0.5625	NPC314398
Remote Similarity	0.5625	NPC314413
Remote Similarity	0.5625	NPC239705
Remote Similarity	0.56	NPC186619

Drug Structure

NPD3138 OpenBabel08211702562D 58 57 0 0 1 0 0 0 0 0999 V2000 3.0316 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7180 -10.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9090 -10.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 -4.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6656 -8.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5724 -2.4771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1656 -3.3907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6656 -8.2567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2226 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6315 -10.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -2.3080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2534 -7.4477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2045 -7.7567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2045 -8.7567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2406 -2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9270 -8.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.6810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -2.0823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7361 -9.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -1.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0135 -9.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4405 -11.1078 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9444 -6.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0135 -7.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -3.4836 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.0316 -7.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -4.1227 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1656 -5.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -9.1227 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1656 -10.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -7.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -8.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -6.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 -7.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -5.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 -9.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -3.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2534 -9.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -6.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -8.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 -7.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -5.1227 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.1656 -9.1227 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.1656 -7.1227 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.1656 -7.1227 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3407 -2.8638 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 15.4405 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 16.4405 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 16.4405 -2.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2196 -3.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6135 -5.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9090 -6.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -7.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 -5.6227 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 6 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 1 0 0 0 15 16 1 0 0 0 0 15 27 1 1 0 0 0 16 23 1 6 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 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 30 45 1 0 0 0 0 31 45 2 0 0 0 0 32 46 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 CHG 8 25 -1 28 -1 30 -1 32 -1 49 1 50 1 51 1 52 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	768.98
ALogP	-7.5895
MLogP	0.14
XLogP	-6.543
HDA	26
HBD	6
Rotatable Bonds	23
TPSA	437.64
RO5 Violation	3