NPASS drugs

Drug Information

Drug ID:	NPD3018
Drug Name:	OXI-4503
Molecular Formula:	C18H22O12P2
Canonical SMILES:	COc1cc(/C=Cc2ccc(c(c2OP(=O)(O)O)OP(=O)(O)O)OC)cc(c1OC)OC
Standard InCHI:	InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/b6-5-
Standard InCHIKey:	GSOXMQLWUDQTNT-WAYWQWQTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3018

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	324
0.1-0.2	1426
0.2-0.3	4093
0.3-0.4	9709
0.4-0.5	2490
0.5-0.6	3629
0.6-0.7	6257
0.7-0.8	2534
0.8-0.85	351
0.85-0.9	76
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	0.9	NPC123948
High Similarity	0.8934	NPC475961
High Similarity	0.8934	NPC254625
High Similarity	0.8889	NPC105925
High Similarity	0.8889	NPC265483
High Similarity	0.8889	NPC82483
High Similarity	0.8889	NPC299584
High Similarity	0.8871	NPC75713
High Similarity	0.8819	NPC214406
High Similarity	0.8819	NPC44748
High Similarity	0.8819	NPC18924
High Similarity	0.8819	NPC78974
High Similarity	0.8819	NPC223136
High Similarity	0.8819	NPC103823
High Similarity	0.8819	NPC28730
High Similarity	0.879	NPC472596
High Similarity	0.879	NPC166759
High Similarity	0.875	NPC74817
High Similarity	0.875	NPC246620
High Similarity	0.875	NPC82679
High Similarity	0.875	NPC124452
High Similarity	0.875	NPC324112
High Similarity	0.875	NPC293054
High Similarity	0.875	NPC169474
High Similarity	0.875	NPC242032
High Similarity	0.875	NPC236791
High Similarity	0.875	NPC282000
High Similarity	0.875	NPC159968
High Similarity	0.874	NPC234400
High Similarity	0.874	NPC60885
High Similarity	0.873	NPC282496
High Similarity	0.873	NPC95168
High Similarity	0.873	NPC233526
High Similarity	0.872	NPC477886
High Similarity	0.871	NPC474565
High Similarity	0.8682	NPC474651
High Similarity	0.8682	NPC474623
High Similarity	0.8672	NPC223953
High Similarity	0.8672	NPC244364
High Similarity	0.8651	NPC261661
High Similarity	0.8651	NPC262253
High Similarity	0.8651	NPC473411
High Similarity	0.8651	NPC71579
High Similarity	0.8629	NPC308217
High Similarity	0.8629	NPC15805
High Similarity	0.8618	NPC52464
High Similarity	0.8618	NPC304208
High Similarity	0.8615	NPC58164
High Similarity	0.8615	NPC10225
High Similarity	0.8615	NPC469951
High Similarity	0.8615	NPC469963
High Similarity	0.8595	NPC204120
High Similarity	0.8594	NPC203133
High Similarity	0.8594	NPC116907
High Similarity	0.8594	NPC251855
High Similarity	0.8594	NPC117214
High Similarity	0.8594	NPC193544
High Similarity	0.8594	NPC298757
High Similarity	0.8594	NPC221077
High Similarity	0.8594	NPC233410
High Similarity	0.8594	NPC475169
High Similarity	0.8594	NPC17943
High Similarity	0.8594	NPC57490
High Similarity	0.8594	NPC472093
High Similarity	0.8594	NPC208950
High Similarity	0.8583	NPC203924
High Similarity	0.855	NPC51840
High Similarity	0.855	NPC299221
High Similarity	0.855	NPC224157
High Similarity	0.855	NPC234488
High Similarity	0.855	NPC311680
High Similarity	0.855	NPC126836
High Similarity	0.855	NPC192687
High Similarity	0.8538	NPC31707
High Similarity	0.8538	NPC154866
High Similarity	0.8538	NPC28765
High Similarity	0.8504	NPC270326
Intermediate Similarity	0.8473	NPC212015
Intermediate Similarity	0.8473	NPC190144
Intermediate Similarity	0.8473	NPC474227
Intermediate Similarity	0.8462	NPC474119
Intermediate Similarity	0.8462	NPC471986
Intermediate Similarity	0.8462	NPC127587
Intermediate Similarity	0.8462	NPC189248
Intermediate Similarity	0.8462	NPC266555
Intermediate Similarity	0.8462	NPC210355
Intermediate Similarity	0.8462	NPC202904
Intermediate Similarity	0.8462	NPC236760
Intermediate Similarity	0.8462	NPC252131
Intermediate Similarity	0.8438	NPC121115
Intermediate Similarity	0.8438	NPC197757
Intermediate Similarity	0.8438	NPC228922
Intermediate Similarity	0.8438	NPC136319
Intermediate Similarity	0.8421	NPC6451
Intermediate Similarity	0.8417	NPC82016
Intermediate Similarity	0.8417	NPC165386
Intermediate Similarity	0.8413	NPC61516
Intermediate Similarity	0.8413	NPC247364
Intermediate Similarity	0.8413	NPC232084
Intermediate Similarity	0.8413	NPC10932
Intermediate Similarity	0.8409	NPC476399
Intermediate Similarity	0.8409	NPC214860
Intermediate Similarity	0.84	NPC63083
Intermediate Similarity	0.84	NPC474612
Intermediate Similarity	0.8397	NPC266691
Intermediate Similarity	0.8397	NPC149008
Intermediate Similarity	0.8397	NPC470213
Intermediate Similarity	0.8397	NPC283114
Intermediate Similarity	0.8397	NPC206615
Intermediate Similarity	0.8397	NPC207702
Intermediate Similarity	0.8397	NPC186843
Intermediate Similarity	0.8397	NPC98631
Intermediate Similarity	0.8387	NPC203113
Intermediate Similarity	0.8385	NPC285725
Intermediate Similarity	0.8385	NPC50683
Intermediate Similarity	0.8385	NPC76451
Intermediate Similarity	0.8385	NPC112571
Intermediate Similarity	0.8372	NPC183446
Intermediate Similarity	0.8359	NPC194626
Intermediate Similarity	0.8359	NPC41562
Intermediate Similarity	0.8358	NPC168059
Intermediate Similarity	0.8358	NPC36661
Intermediate Similarity	0.8358	NPC229442
Intermediate Similarity	0.8358	NPC471391
Intermediate Similarity	0.8358	NPC471390
Intermediate Similarity	0.8358	NPC475840
Intermediate Similarity	0.8358	NPC263064
Intermediate Similarity	0.8358	NPC32778
Intermediate Similarity	0.8346	NPC474238
Intermediate Similarity	0.8346	NPC469625
Intermediate Similarity	0.8346	NPC199023
Intermediate Similarity	0.8346	NPC469613
Intermediate Similarity	0.8346	NPC45715
Intermediate Similarity	0.8346	NPC30043
Intermediate Similarity	0.8346	NPC471983
Intermediate Similarity	0.8346	NPC470096
Intermediate Similarity	0.8346	NPC232275
Intermediate Similarity	0.8346	NPC12275
Intermediate Similarity	0.8346	NPC474356
Intermediate Similarity	0.8346	NPC470095
Intermediate Similarity	0.8346	NPC149337
Intermediate Similarity	0.8333	NPC226629
Intermediate Similarity	0.8333	NPC476968
Intermediate Similarity	0.8333	NPC45824
Intermediate Similarity	0.8333	NPC273295
Intermediate Similarity	0.8333	NPC226788
Intermediate Similarity	0.8333	NPC170844
Intermediate Similarity	0.8333	NPC190629
Intermediate Similarity	0.8333	NPC222004
Intermediate Similarity	0.8333	NPC245115
Intermediate Similarity	0.8333	NPC285339
Intermediate Similarity	0.8333	NPC470258
Intermediate Similarity	0.8333	NPC210623
Intermediate Similarity	0.8333	NPC202582
Intermediate Similarity	0.8333	NPC218856
Intermediate Similarity	0.8333	NPC3439
Intermediate Similarity	0.8296	NPC317380
Intermediate Similarity	0.8296	NPC474600
Intermediate Similarity	0.8284	NPC202762
Intermediate Similarity	0.8284	NPC102256
Intermediate Similarity	0.8284	NPC160991
Intermediate Similarity	0.8284	NPC184447
Intermediate Similarity	0.8284	NPC35932
Intermediate Similarity	0.8284	NPC86655
Intermediate Similarity	0.8284	NPC16208
Intermediate Similarity	0.8284	NPC7903
Intermediate Similarity	0.8284	NPC127624
Intermediate Similarity	0.8281	NPC285289
Intermediate Similarity	0.8281	NPC476633
Intermediate Similarity	0.8271	NPC91291
Intermediate Similarity	0.8271	NPC472338
Intermediate Similarity	0.8271	NPC237169
Intermediate Similarity	0.8271	NPC184814
Intermediate Similarity	0.8271	NPC469612
Intermediate Similarity	0.8271	NPC470624
Intermediate Similarity	0.8271	NPC469614
Intermediate Similarity	0.8271	NPC307042
Intermediate Similarity	0.8271	NPC63574
Intermediate Similarity	0.8271	NPC79184
Intermediate Similarity	0.8258	NPC222127
Intermediate Similarity	0.8258	NPC328682
Intermediate Similarity	0.8258	NPC82862
Intermediate Similarity	0.8258	NPC54321
Intermediate Similarity	0.8258	NPC281864
Intermediate Similarity	0.8258	NPC210674
Intermediate Similarity	0.825	NPC35543
Intermediate Similarity	0.8244	NPC88297
Intermediate Similarity	0.8244	NPC9891
Intermediate Similarity	0.8244	NPC186845
Intermediate Similarity	0.8235	NPC108198
Intermediate Similarity	0.8235	NPC10314
Intermediate Similarity	0.8235	NPC200557
Intermediate Similarity	0.8235	NPC61946
Intermediate Similarity	0.8235	NPC472337
Intermediate Similarity	0.8235	NPC121812
Intermediate Similarity	0.8235	NPC470356
Intermediate Similarity	0.8235	NPC112246
Intermediate Similarity	0.8235	NPC111655
Intermediate Similarity	0.8235	NPC256262
Intermediate Similarity	0.8235	NPC294884

Drug Structure

NPD3018 OpenBabel08211702562D 36 37 0 0 0 0 0 0 0 0999 V2000 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 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 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 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 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 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 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 P 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 33 1 0 0 0 0 20 31 1 0 0 0 0 20 34 1 0 0 0 0 21 31 2 0 0 0 0 22 32 1 0 0 0 0 22 35 1 0 0 0 0 23 32 1 0 0 0 0 23 36 1 0 0 0 0 24 32 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002273
DrugBank	DB05143
ChEMBL	CHEMBL1205402
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841628
ChEBI
CAS Number	288847-35-8

Drug Properties

Molecular Weight	492.06
ALogP	-0.5316
MLogP	1.9
XLogP	-0.257
HDA	6
HBD	4
Rotatable Bonds	18
TPSA	190.06
RO5 Violation	0