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 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	275
0.1-0.2	1169
0.2-0.3	2661
0.3-0.4	6344
0.4-0.5	6685
0.5-0.6	2477
0.6-0.7	4394
0.7-0.8	3695
0.8-0.85	1672
0.85-0.9	969
0.9-0.95	453
0.95-1	96

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	1.0	NPC472460
High Similarity	1.0	NPC329225
High Similarity	1.0	NPC147686
High Similarity	0.9924	NPC79943
High Similarity	0.9924	NPC287246
High Similarity	0.9924	NPC84585
High Similarity	0.9924	NPC296490
High Similarity	0.9924	NPC12296
High Similarity	0.9924	NPC13768
High Similarity	0.9924	NPC243083
High Similarity	0.9924	NPC32441
High Similarity	0.9924	NPC476480
High Similarity	0.9924	NPC295261
High Similarity	0.9924	NPC107586
High Similarity	0.9776	NPC225153
High Similarity	0.9776	NPC20709
High Similarity	0.9776	NPC265871
High Similarity	0.9776	NPC261234
High Similarity	0.9776	NPC310135
High Similarity	0.9776	NPC150648
High Similarity	0.9776	NPC274784
High Similarity	0.9776	NPC329203
High Similarity	0.9776	NPC222342
High Similarity	0.9774	NPC275055
High Similarity	0.9774	NPC290291
High Similarity	0.9773	NPC9985
High Similarity	0.9773	NPC239495
High Similarity	0.9704	NPC110228
High Similarity	0.9704	NPC6407
High Similarity	0.9704	NPC188243
High Similarity	0.9701	NPC118813
High Similarity	0.9701	NPC280284
High Similarity	0.9701	NPC188947
High Similarity	0.9701	NPC99333
High Similarity	0.9635	NPC149026
High Similarity	0.9635	NPC68104
High Similarity	0.9635	NPC91560
High Similarity	0.9635	NPC175504
High Similarity	0.9635	NPC257097
High Similarity	0.9635	NPC39329
High Similarity	0.9635	NPC150408
High Similarity	0.9635	NPC169591
High Similarity	0.9635	NPC310130
High Similarity	0.9635	NPC75049
High Similarity	0.9635	NPC143896
High Similarity	0.9635	NPC164980
High Similarity	0.9635	NPC221432
High Similarity	0.9632	NPC3188
High Similarity	0.9632	NPC213322
High Similarity	0.9632	NPC324386
High Similarity	0.9632	NPC4743
High Similarity	0.9632	NPC312391
High Similarity	0.963	NPC316480
High Similarity	0.963	NPC140890
High Similarity	0.9565	NPC473015
High Similarity	0.9565	NPC209040
High Similarity	0.9565	NPC197252
High Similarity	0.9565	NPC236766
High Similarity	0.9565	NPC473013
High Similarity	0.9562	NPC148757
High Similarity	0.9562	NPC37496
High Similarity	0.9562	NPC125855
High Similarity	0.9562	NPC296917
High Similarity	0.9562	NPC1089
High Similarity	0.9562	NPC194432
High Similarity	0.9562	NPC76338
High Similarity	0.9562	NPC306829
High Similarity	0.9562	NPC182852
High Similarity	0.9562	NPC32739
High Similarity	0.9562	NPC177354
High Similarity	0.9562	NPC228504
High Similarity	0.9562	NPC107572
High Similarity	0.9562	NPC227579
High Similarity	0.9562	NPC166934
High Similarity	0.9562	NPC78
High Similarity	0.9562	NPC166482
High Similarity	0.9562	NPC223500
High Similarity	0.9562	NPC161506
High Similarity	0.9562	NPC64915
High Similarity	0.9562	NPC265040
High Similarity	0.9562	NPC167624
High Similarity	0.9562	NPC324436
High Similarity	0.9562	NPC220998
High Similarity	0.9562	NPC66515
High Similarity	0.9562	NPC202981
High Similarity	0.9562	NPC324134
High Similarity	0.9562	NPC10937
High Similarity	0.9562	NPC328164
High Similarity	0.9562	NPC40833
High Similarity	0.9562	NPC76372
High Similarity	0.9559	NPC284550
High Similarity	0.9559	NPC129853
High Similarity	0.9559	NPC76445
High Similarity	0.9559	NPC182421
High Similarity	0.9556	NPC124269
High Similarity	0.9549	NPC172262
High Similarity	0.9496	NPC148011
High Similarity	0.9496	NPC1940
High Similarity	0.9493	NPC125894
High Similarity	0.9493	NPC81697
High Similarity	0.9493	NPC85162
High Similarity	0.9493	NPC107177
High Similarity	0.9493	NPC278249
High Similarity	0.9493	NPC77794
High Similarity	0.9493	NPC223812
High Similarity	0.9493	NPC478086
High Similarity	0.9493	NPC185276
High Similarity	0.9493	NPC214166
High Similarity	0.9493	NPC316816
High Similarity	0.9489	NPC110038
High Similarity	0.9489	NPC96408
High Similarity	0.9489	NPC17170
High Similarity	0.9489	NPC258630
High Similarity	0.9489	NPC156190
High Similarity	0.9489	NPC166689
High Similarity	0.9489	NPC248372
High Similarity	0.9489	NPC279650
High Similarity	0.9481	NPC266597
High Similarity	0.9481	NPC188879
High Similarity	0.9481	NPC250266
High Similarity	0.9478	NPC234560
High Similarity	0.9478	NPC39426
High Similarity	0.9474	NPC57601
High Similarity	0.9474	NPC78540
High Similarity	0.9474	NPC274121
High Similarity	0.9474	NPC213216
High Similarity	0.9474	NPC50898
High Similarity	0.9429	NPC23728
High Similarity	0.9429	NPC110303
High Similarity	0.9424	NPC235217
High Similarity	0.9424	NPC4152
High Similarity	0.9424	NPC39045
High Similarity	0.9424	NPC142731
High Similarity	0.9424	NPC303185
High Similarity	0.9424	NPC306607
High Similarity	0.9424	NPC473014
High Similarity	0.9424	NPC131579
High Similarity	0.9424	NPC49130
High Similarity	0.9424	NPC131568
High Similarity	0.9424	NPC62290
High Similarity	0.9424	NPC279417
High Similarity	0.9424	NPC470135
High Similarity	0.9424	NPC208176
High Similarity	0.9424	NPC326506
High Similarity	0.9424	NPC184649
High Similarity	0.9424	NPC470136
High Similarity	0.942	NPC147145
High Similarity	0.942	NPC73028
High Similarity	0.9416	NPC69769
High Similarity	0.9407	NPC473887
High Similarity	0.9407	NPC234133
High Similarity	0.9407	NPC240593
High Similarity	0.9407	NPC47815
High Similarity	0.9407	NPC29353
High Similarity	0.9407	NPC124784
High Similarity	0.9407	NPC235428
High Similarity	0.9407	NPC231772
High Similarity	0.9407	NPC87545
High Similarity	0.9407	NPC127447
High Similarity	0.9407	NPC194281
High Similarity	0.9362	NPC132592
High Similarity	0.9362	NPC160821
High Similarity	0.9357	NPC229190
High Similarity	0.9357	NPC88964
High Similarity	0.9357	NPC470647
High Similarity	0.9357	NPC470134
High Similarity	0.9357	NPC312973
High Similarity	0.9357	NPC176229
High Similarity	0.9357	NPC301276
High Similarity	0.9357	NPC142405
High Similarity	0.9357	NPC54577
High Similarity	0.9357	NPC473078
High Similarity	0.9357	NPC67805
High Similarity	0.9357	NPC267375
High Similarity	0.9357	NPC83357
High Similarity	0.9357	NPC246948
High Similarity	0.9357	NPC109183
High Similarity	0.9357	NPC472629
High Similarity	0.9357	NPC299011
High Similarity	0.9357	NPC470133
High Similarity	0.9357	NPC470132
High Similarity	0.9357	NPC111786
High Similarity	0.9357	NPC20488
High Similarity	0.9357	NPC195621
High Similarity	0.9357	NPC475052
High Similarity	0.9357	NPC127059
High Similarity	0.9357	NPC285630
High Similarity	0.9357	NPC214774
High Similarity	0.9357	NPC470131
High Similarity	0.9353	NPC106985
High Similarity	0.9353	NPC166138
High Similarity	0.9353	NPC18585
High Similarity	0.9353	NPC113770
High Similarity	0.9348	NPC110969
High Similarity	0.9343	NPC78913
High Similarity	0.9343	NPC18260
High Similarity	0.9338	NPC294409
High Similarity	0.9338	NPC162680
High Similarity	0.9338	NPC181124
High Similarity	0.9338	NPC116632

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
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