NPASS drugs

Drug Information

Drug ID:	NPD6287
Drug Name:	SDZ-FOX-988
Molecular Formula:	C25H29NO5
Canonical SMILES:	CO/N=C(c1ccc(cc1)C(=O)C(C)(C)C)/OC(=O)c1ccc(cc1)C(=O)C(C)(C)C
Standard InCHI:	InChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3/b26-22+
Standard InCHIKey:	YXIAKADBIZQTQI-XTCLZLMSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6287

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	121
0.1-0.2	920
0.2-0.3	1822
0.3-0.4	4434
0.4-0.5	9694
0.5-0.6	9820
0.6-0.7	3810
0.7-0.8	260
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8291	NPC469636
Intermediate Similarity	0.8174	NPC301943
Intermediate Similarity	0.8174	NPC474365
Intermediate Similarity	0.8167	NPC128368
Intermediate Similarity	0.808	NPC473243
Intermediate Similarity	0.807	NPC203925
Intermediate Similarity	0.8034	NPC269457
Intermediate Similarity	0.8	NPC70624
Intermediate Similarity	0.8	NPC42211
Intermediate Similarity	0.7913	NPC325497
Intermediate Similarity	0.7913	NPC118343
Intermediate Similarity	0.7907	NPC295664
Intermediate Similarity	0.7829	NPC472704
Intermediate Similarity	0.7826	NPC78701
Intermediate Similarity	0.7826	NPC35448
Intermediate Similarity	0.7805	NPC307651
Intermediate Similarity	0.7778	NPC188895
Intermediate Similarity	0.7759	NPC146351
Intermediate Similarity	0.7752	NPC472703
Intermediate Similarity	0.7739	NPC92754
Intermediate Similarity	0.7739	NPC249912
Intermediate Similarity	0.7739	NPC276775
Intermediate Similarity	0.7734	NPC50872
Intermediate Similarity	0.7719	NPC130398
Intermediate Similarity	0.7705	NPC210089
Intermediate Similarity	0.7686	NPC10251
Intermediate Similarity	0.7686	NPC17417
Intermediate Similarity	0.7672	NPC225060
Intermediate Similarity	0.7642	NPC82899
Intermediate Similarity	0.7642	NPC270699
Intermediate Similarity	0.7627	NPC25458
Intermediate Similarity	0.7623	NPC251854
Intermediate Similarity	0.7623	NPC214067
Intermediate Similarity	0.7623	NPC196246
Intermediate Similarity	0.7623	NPC93084
Intermediate Similarity	0.7603	NPC56493
Intermediate Similarity	0.76	NPC210092
Intermediate Similarity	0.76	NPC474095
Intermediate Similarity	0.7583	NPC209632
Intermediate Similarity	0.7583	NPC105899
Intermediate Similarity	0.7578	NPC204784
Intermediate Similarity	0.7576	NPC470765
Intermediate Similarity	0.7576	NPC476599
Intermediate Similarity	0.7576	NPC275576
Intermediate Similarity	0.7561	NPC1082
Intermediate Similarity	0.7561	NPC474157
Intermediate Similarity	0.7561	NPC305912
Intermediate Similarity	0.7559	NPC228318
Intermediate Similarity	0.7557	NPC85511
Intermediate Similarity	0.7541	NPC83628
Intermediate Similarity	0.7541	NPC474364
Intermediate Similarity	0.7541	NPC265407
Intermediate Similarity	0.7521	NPC119271
Intermediate Similarity	0.752	NPC196075
Intermediate Similarity	0.7519	NPC232958
Intermediate Similarity	0.7519	NPC472706
Intermediate Similarity	0.7519	NPC473220
Intermediate Similarity	0.7519	NPC238861
Intermediate Similarity	0.7519	NPC169913
Intermediate Similarity	0.7519	NPC77000
Intermediate Similarity	0.7519	NPC470753
Intermediate Similarity	0.75	NPC158282
Intermediate Similarity	0.75	NPC79496
Intermediate Similarity	0.75	NPC472394
Intermediate Similarity	0.75	NPC31786
Intermediate Similarity	0.75	NPC114594
Intermediate Similarity	0.7481	NPC471832
Intermediate Similarity	0.7481	NPC473247
Intermediate Similarity	0.7481	NPC147561
Intermediate Similarity	0.748	NPC174099
Intermediate Similarity	0.7478	NPC261181
Intermediate Similarity	0.7463	NPC51448
Intermediate Similarity	0.7463	NPC115797
Intermediate Similarity	0.7463	NPC472707
Intermediate Similarity	0.7462	NPC144547
Intermediate Similarity	0.746	NPC221275
Intermediate Similarity	0.7459	NPC249811
Intermediate Similarity	0.7458	NPC217621
Intermediate Similarity	0.7445	NPC472656
Intermediate Similarity	0.744	NPC161611
Intermediate Similarity	0.7436	NPC270654
Intermediate Similarity	0.7426	NPC470278
Intermediate Similarity	0.7424	NPC51079
Intermediate Similarity	0.7422	NPC469574
Intermediate Similarity	0.7422	NPC45794
Intermediate Similarity	0.7419	NPC476003
Intermediate Similarity	0.7405	NPC269923
Intermediate Similarity	0.7405	NPC167323
Intermediate Similarity	0.7402	NPC149691
Intermediate Similarity	0.7402	NPC226093
Intermediate Similarity	0.7398	NPC99846
Intermediate Similarity	0.7398	NPC269023
Intermediate Similarity	0.7391	NPC203486
Intermediate Similarity	0.7391	NPC329913
Intermediate Similarity	0.7391	NPC153617
Intermediate Similarity	0.7391	NPC126516
Intermediate Similarity	0.7388	NPC51292
Intermediate Similarity	0.7385	NPC988
Intermediate Similarity	0.7385	NPC289432
Intermediate Similarity	0.7381	NPC474363
Intermediate Similarity	0.7381	NPC153053
Intermediate Similarity	0.7377	NPC30594
Intermediate Similarity	0.7377	NPC37622
Intermediate Similarity	0.7368	NPC56332
Intermediate Similarity	0.736	NPC321852
Intermediate Similarity	0.736	NPC66208
Intermediate Similarity	0.736	NPC280789
Intermediate Similarity	0.7339	NPC273837
Intermediate Similarity	0.7333	NPC304873
Intermediate Similarity	0.7323	NPC228936
Intermediate Similarity	0.7308	NPC472708
Intermediate Similarity	0.7305	NPC472395
Intermediate Similarity	0.7305	NPC472371
Intermediate Similarity	0.7304	NPC119631
Intermediate Similarity	0.7302	NPC474176
Intermediate Similarity	0.7302	NPC272524
Intermediate Similarity	0.7299	NPC72915
Intermediate Similarity	0.7288	NPC253423
Intermediate Similarity	0.7287	NPC469954
Intermediate Similarity	0.7286	NPC477358
Intermediate Similarity	0.728	NPC167504
Intermediate Similarity	0.728	NPC260818
Intermediate Similarity	0.7273	NPC89886
Intermediate Similarity	0.7273	NPC60679
Intermediate Similarity	0.7273	NPC329556
Intermediate Similarity	0.7273	NPC255676
Intermediate Similarity	0.7266	NPC135730
Intermediate Similarity	0.7266	NPC474608
Intermediate Similarity	0.7266	NPC48929
Intermediate Similarity	0.7266	NPC472591
Intermediate Similarity	0.7258	NPC318327
Intermediate Similarity	0.7258	NPC281604
Intermediate Similarity	0.7258	NPC85493
Intermediate Similarity	0.7254	NPC475400
Intermediate Similarity	0.7246	NPC238370
Intermediate Similarity	0.7244	NPC477411
Intermediate Similarity	0.7244	NPC308744
Intermediate Similarity	0.7234	NPC183122
Intermediate Similarity	0.7234	NPC283375
Intermediate Similarity	0.7226	NPC42234
Intermediate Similarity	0.7222	NPC212415
Intermediate Similarity	0.7217	NPC213156
Intermediate Similarity	0.7217	NPC240108
Intermediate Similarity	0.7214	NPC195647
Intermediate Similarity	0.7214	NPC17877
Intermediate Similarity	0.7214	NPC66761
Intermediate Similarity	0.7214	NPC473399
Intermediate Similarity	0.7214	NPC473216
Intermediate Similarity	0.7214	NPC472577
Intermediate Similarity	0.7214	NPC291638
Intermediate Similarity	0.7213	NPC269644
Intermediate Similarity	0.7209	NPC158157
Intermediate Similarity	0.7203	NPC61944
Intermediate Similarity	0.719	NPC45613
Intermediate Similarity	0.7188	NPC474685
Intermediate Similarity	0.7188	NPC186933
Intermediate Similarity	0.7188	NPC474408
Intermediate Similarity	0.7185	NPC121272
Intermediate Similarity	0.7183	NPC214550
Intermediate Similarity	0.7183	NPC210591
Intermediate Similarity	0.7183	NPC475652
Intermediate Similarity	0.7183	NPC276652
Intermediate Similarity	0.7176	NPC202015
Intermediate Similarity	0.7174	NPC475478
Intermediate Similarity	0.7165	NPC13784
Intermediate Similarity	0.7164	NPC328107
Intermediate Similarity	0.7164	NPC473938
Intermediate Similarity	0.7164	NPC228739
Intermediate Similarity	0.7163	NPC472374
Intermediate Similarity	0.7163	NPC472551
Intermediate Similarity	0.7163	NPC472372
Intermediate Similarity	0.7163	NPC472545
Intermediate Similarity	0.7154	NPC45104
Intermediate Similarity	0.7154	NPC152812
Intermediate Similarity	0.7143	NPC26285
Intermediate Similarity	0.7133	NPC473085
Intermediate Similarity	0.7133	NPC473112
Intermediate Similarity	0.7133	NPC184747
Intermediate Similarity	0.7133	NPC473758
Intermediate Similarity	0.7133	NPC475660
Intermediate Similarity	0.7133	NPC476094
Intermediate Similarity	0.7133	NPC200592
Intermediate Similarity	0.7133	NPC473060
Intermediate Similarity	0.7133	NPC4341
Intermediate Similarity	0.7133	NPC48017
Intermediate Similarity	0.7133	NPC43241
Intermediate Similarity	0.7133	NPC147880
Intermediate Similarity	0.7133	NPC473613
Intermediate Similarity	0.7133	NPC473109
Intermediate Similarity	0.7133	NPC211137
Intermediate Similarity	0.7133	NPC473081
Intermediate Similarity	0.7132	NPC204579
Intermediate Similarity	0.7132	NPC110211
Intermediate Similarity	0.7131	NPC234305
Intermediate Similarity	0.713	NPC173443
Intermediate Similarity	0.713	NPC9822
Intermediate Similarity	0.7122	NPC477360
Intermediate Similarity	0.7113	NPC471316
Intermediate Similarity	0.7113	NPC39549
Intermediate Similarity	0.7113	NPC475373

Drug Structure

NPD6287 OpenBabel08211709092D 31 32 0 0 0 0 0 0 0 0999 V2000 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 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 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 29 2 0 0 0 0 23 31 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007923
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	423.20
ALogP	2.4766
MLogP	3.55
XLogP	5.673
HDA	4
HBD	0
Rotatable Bonds	16
TPSA	82.03
RO5 Violation	1