NPASS drugs

Drug Information

Drug ID:	NPD1549
Drug Name:	DW-700
Molecular Formula:	C15H12O4
Canonical SMILES:	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O
Standard InCHI:	"InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1"
Standard InCHIKey:	FURUXTVZLHCCNA-AWEZNQCLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1549

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	115329
0.1-0.2	81503
0.2-0.3	12013
0.3-0.4	2072
0.4-0.5	581
0.5-0.6	132
0.6-0.7	51
0.7-0.8	6
0.8-0.85	3
0.85-0.9	4
0.9-0.95	0
0.95-1	4

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	NPC329225
High Similarity	1.0	NPC147686
High Similarity	1.0	NPC151898
High Similarity	1.0	NPC609694
High Similarity	0.8571	NPC476480
High Similarity	0.8571	NPC84585
High Similarity	0.8571	NPC185752
High Similarity	0.8571	NPC602466
Intermediate Similarity	0.8182	NPC1612
Intermediate Similarity	0.8182	NPC183959
Intermediate Similarity	0.8182	NPC519801
Intermediate Similarity	0.7955	NPC264083
Intermediate Similarity	0.7556	NPC328042
Intermediate Similarity	0.7447	NPC507662
Intermediate Similarity	0.7174	NPC472460
Intermediate Similarity	0.717	NPC525155
Intermediate Similarity	0.7021	NPC176348
Remote Similarity	0.6957	NPC225153
Remote Similarity	0.6957	NPC479876
Remote Similarity	0.6957	NPC560552
Remote Similarity	0.6809	NPC32441
Remote Similarity	0.6809	NPC311485
Remote Similarity	0.6809	NPC79943
Remote Similarity	0.6809	NPC601748
Remote Similarity	0.6792	NPC221432
Remote Similarity	0.6792	NPC257097
Remote Similarity	0.6792	NPC84289
Remote Similarity	0.6739	NPC546525
Remote Similarity	0.6731	NPC143896
Remote Similarity	0.6731	NPC125257
Remote Similarity	0.6731	NPC501514
Remote Similarity	0.6667	NPC576195
Remote Similarity	0.6531	NPC324386
Remote Similarity	0.6531	NPC52
Remote Similarity	0.6531	NPC585233
Remote Similarity	0.6429	NPC546514
Remote Similarity	0.64	NPC210084
Remote Similarity	0.64	NPC318322
Remote Similarity	0.6364	NPC68104
Remote Similarity	0.6364	NPC107648
Remote Similarity	0.6327	NPC119092
Remote Similarity	0.6327	NPC54383
Remote Similarity	0.6327	NPC88072
Remote Similarity	0.6327	NPC573338
Remote Similarity	0.6316	NPC196875
Remote Similarity	0.6316	NPC23728
Remote Similarity	0.6296	NPC39329
Remote Similarity	0.6296	NPC192613
Remote Similarity	0.6296	NPC51032
Remote Similarity	0.6296	NPC530130
Remote Similarity	0.6296	NPC604665
Remote Similarity	0.6296	NPC607774
Remote Similarity	0.625	NPC211376
Remote Similarity	0.625	NPC238028
Remote Similarity	0.62	NPC300668
Remote Similarity	0.62	NPC200461
Remote Similarity	0.62	NPC329203
Remote Similarity	0.62	NPC222342
Remote Similarity	0.62	NPC561039
Remote Similarity	0.614	NPC474033
Remote Similarity	0.6122	NPC549596
Remote Similarity	0.6122	NPC571152
Remote Similarity	0.6102	NPC508871
Remote Similarity	0.6078	NPC152280
Remote Similarity	0.6078	NPC545930
Remote Similarity	0.6078	NPC606248
Remote Similarity	0.6	NPC496085
Remote Similarity	0.6	NPC543685
Remote Similarity	0.5932	NPC30633
Remote Similarity	0.5932	NPC291508
Remote Similarity	0.5932	NPC6801
Remote Similarity	0.5932	NPC526409
Remote Similarity	0.5882	NPC320783
Remote Similarity	0.5882	NPC516465
Remote Similarity	0.5882	NPC549917
Remote Similarity	0.5882	NPC593936
Remote Similarity	0.5833	NPC474034
Remote Similarity	0.5833	NPC309648
Remote Similarity	0.5833	NPC514444
Remote Similarity	0.5833	NPC558236
Remote Similarity	0.5833	NPC603336
Remote Similarity	0.5818	NPC169591
Remote Similarity	0.5818	NPC298223
Remote Similarity	0.5818	NPC585350
Remote Similarity	0.5818	NPC602782
Remote Similarity	0.5818	NPC604412
Remote Similarity	0.5818	NPC608549
Remote Similarity	0.5806	NPC93496
Remote Similarity	0.5806	NPC170475
Remote Similarity	0.5806	NPC218932
Remote Similarity	0.5806	NPC183509
Remote Similarity	0.5769	NPC469764
Remote Similarity	0.5769	NPC475267
Remote Similarity	0.5769	NPC486095
Remote Similarity	0.5769	NPC507811
Remote Similarity	0.5769	NPC554034
Remote Similarity	0.5745	NPC93398
Remote Similarity	0.5745	NPC258979
Remote Similarity	0.5745	NPC8283
Remote Similarity	0.5714	NPC265871
Remote Similarity	0.5714	NPC108860
Remote Similarity	0.5714	NPC228824
Remote Similarity	0.5714	NPC205093
Remote Similarity	0.5714	NPC472580
Remote Similarity	0.5714	NPC1940
Remote Similarity	0.5714	NPC578810
Remote Similarity	0.5714	NPC606707
Remote Similarity	0.569	NPC536899
Remote Similarity	0.5686	NPC167624
Remote Similarity	0.5686	NPC166482
Remote Similarity	0.5686	NPC515607
Remote Similarity	0.5686	NPC609181
Remote Similarity	0.5636	NPC59268
Remote Similarity	0.5625	NPC565580
Remote Similarity	0.56	NPC188243
Remote Similarity	0.56	NPC110228
Remote Similarity	0.56	NPC492088
Remote Similarity	0.5577	NPC99597
Remote Similarity	0.5577	NPC594172
Remote Similarity	0.5556	NPC258435
Remote Similarity	0.5556	NPC5875
Remote Similarity	0.5538	NPC209040
Remote Similarity	0.5538	NPC110303
Remote Similarity	0.5538	NPC521431
Remote Similarity	0.5538	NPC601247
Remote Similarity	0.5536	NPC164980
Remote Similarity	0.5536	NPC498622
Remote Similarity	0.551	NPC497851
Remote Similarity	0.549	NPC295739
Remote Similarity	0.549	NPC145353
Remote Similarity	0.549	NPC243083
Remote Similarity	0.549	NPC13768
Remote Similarity	0.549	NPC287246
Remote Similarity	0.549	NPC327838
Remote Similarity	0.549	NPC498322
Remote Similarity	0.549	NPC499152
Remote Similarity	0.549	NPC535538
Remote Similarity	0.549	NPC603284
Remote Similarity	0.549	NPC612073
Remote Similarity	0.5472	NPC321011
Remote Similarity	0.5472	NPC294852
Remote Similarity	0.5472	NPC188679
Remote Similarity	0.5472	NPC602144
Remote Similarity	0.5439	NPC510397
Remote Similarity	0.5439	NPC560676
Remote Similarity	0.5439	NPC575058
Remote Similarity	0.5435	NPC314329
Remote Similarity	0.5435	NPC73435
Remote Similarity	0.5435	NPC567559
Remote Similarity	0.5435	NPC603208
Remote Similarity	0.5435	NPC607733
Remote Similarity	0.5417	NPC564506
Remote Similarity	0.54	NPC317827
Remote Similarity	0.54	NPC579287
Remote Similarity	0.5385	NPC204736
Remote Similarity	0.5373	NPC560816
Remote Similarity	0.5357	NPC495806
Remote Similarity	0.5345	NPC231949
Remote Similarity	0.5345	NPC100148
Remote Similarity	0.5345	NPC259585
Remote Similarity	0.5345	NPC546605
Remote Similarity	0.5345	NPC569507
Remote Similarity	0.5294	NPC103991
Remote Similarity	0.5294	NPC302670
Remote Similarity	0.5294	NPC582377
Remote Similarity	0.5283	NPC274784
Remote Similarity	0.5283	NPC20709
Remote Similarity	0.5283	NPC75455
Remote Similarity	0.5283	NPC607068
Remote Similarity	0.5263	NPC567935
Remote Similarity	0.5263	NPC604757
Remote Similarity	0.5254	NPC174454
Remote Similarity	0.5254	NPC470135
Remote Similarity	0.5254	NPC545625
Remote Similarity	0.5254	NPC594611
Remote Similarity	0.5246	NPC80551
Remote Similarity	0.5246	NPC572221
Remote Similarity	0.5192	NPC295261
Remote Similarity	0.5192	NPC296490
Remote Similarity	0.5192	NPC585185
Remote Similarity	0.5185	NPC485881
Remote Similarity	0.5185	NPC256803
Remote Similarity	0.5185	NPC22152
Remote Similarity	0.5185	NPC17192
Remote Similarity	0.5185	NPC552600
Remote Similarity	0.5185	NPC563730
Remote Similarity	0.5179	NPC571007
Remote Similarity	0.5172	NPC191660
Remote Similarity	0.5167	NPC134171
Remote Similarity	0.5167	NPC516874
Remote Similarity	0.5167	NPC579194
Remote Similarity	0.5098	NPC159051
Remote Similarity	0.5098	NPC482472
Remote Similarity	0.5098	NPC504020
Remote Similarity	0.5098	NPC569028
Remote Similarity	0.5094	NPC312391
Remote Similarity	0.5094	NPC563434
Remote Similarity	0.5094	NPC571259
Remote Similarity	0.5088	NPC140925
Remote Similarity	0.5088	NPC236637

Drug Structure

NPD1549 OpenBabel08211701082D 21 23 0 0 1 0 0 0 0 0999 V2000 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 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 11 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 14 9 1 6 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008204
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	256.07
ALogP	-1.3541
MLogP	2.67
XLogP	1.86
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	66.76
RO5 Violation	0