NPASS drugs

Drug Information

Drug ID:	NPD7122
Drug Name:	antifungals, Glaxo Wellcome
Molecular Formula:	C28H40ClNO5
Canonical SMILES:	O=C[C@]12C[C@@H]3[C@]([C@]2(C(=O)O)C(=C3)C(C)C)(C[C@H]2[C@H]1CC[C@H]2C)CO[C@@H]1O[C@H](C)CN(C1)CC(=C)Cl
Standard InCHI:	InChI=1S/C28H40ClNO5/c1-16(2)23-8-20-9-26(14-31)22-7-6-17(3)21(22)10-27(20,28(23,26)25(32)33)15-34-24-13-30(11-18(4)29)12-19(5)35-24/h8,14,16-17,19-22,24H,4,6-7,9-13,15H2,1-3,5H3,(H,32,33)/t17-,19-,20-,21-,22-,24-,26-,27+,28+/m1/s1
Standard InCHIKey:	PWXAWORXQHKIOP-GSOBRWSDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7122

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	73
0.1-0.2	510
0.2-0.3	3031
0.3-0.4	13325
0.4-0.5	6877
0.5-0.6	6282
0.6-0.7	792
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.687	NPC167877
Remote Similarity	0.6864	NPC267266
Remote Similarity	0.6864	NPC277721
Remote Similarity	0.6767	NPC88190
Remote Similarity	0.6723	NPC470656
Remote Similarity	0.672	NPC472227
Remote Similarity	0.672	NPC472228
Remote Similarity	0.6719	NPC63511
Remote Similarity	0.6715	NPC280903
Remote Similarity	0.6693	NPC295389
Remote Similarity	0.6693	NPC469844
Remote Similarity	0.6667	NPC162033
Remote Similarity	0.6667	NPC470534
Remote Similarity	0.6641	NPC118225
Remote Similarity	0.6641	NPC218602
Remote Similarity	0.6617	NPC476952
Remote Similarity	0.6617	NPC470276
Remote Similarity	0.6613	NPC474348
Remote Similarity	0.6612	NPC469599
Remote Similarity	0.6609	NPC100391
Remote Similarity	0.6594	NPC470537
Remote Similarity	0.6587	NPC119329
Remote Similarity	0.6587	NPC475239
Remote Similarity	0.6587	NPC223741
Remote Similarity	0.6581	NPC265580
Remote Similarity	0.6565	NPC478137
Remote Similarity	0.6562	NPC469845
Remote Similarity	0.6557	NPC470801
Remote Similarity	0.6547	NPC478136
Remote Similarity	0.6538	NPC470577
Remote Similarity	0.6535	NPC233256
Remote Similarity	0.6535	NPC195841
Remote Similarity	0.6535	NPC210178
Remote Similarity	0.6529	NPC159410
Remote Similarity	0.6525	NPC294480
Remote Similarity	0.6525	NPC139585
Remote Similarity	0.6512	NPC470536
Remote Similarity	0.6512	NPC265655
Remote Similarity	0.6512	NPC246205
Remote Similarity	0.6508	NPC176883
Remote Similarity	0.65	NPC470539
Remote Similarity	0.65	NPC26888
Remote Similarity	0.65	NPC154101
Remote Similarity	0.6484	NPC293512
Remote Similarity	0.648	NPC474327
Remote Similarity	0.6471	NPC474679
Remote Similarity	0.6471	NPC470277
Remote Similarity	0.6466	NPC470538
Remote Similarity	0.6462	NPC470529
Remote Similarity	0.6462	NPC470531
Remote Similarity	0.6462	NPC129340
Remote Similarity	0.6462	NPC114961
Remote Similarity	0.6462	NPC101450
Remote Similarity	0.6462	NPC470528
Remote Similarity	0.6462	NPC470527
Remote Similarity	0.6462	NPC470530
Remote Similarity	0.6462	NPC470533
Remote Similarity	0.6462	NPC27551
Remote Similarity	0.6462	NPC470532
Remote Similarity	0.6457	NPC121566
Remote Similarity	0.6457	NPC264584
Remote Similarity	0.6457	NPC100955
Remote Similarity	0.6454	NPC201359
Remote Similarity	0.6452	NPC194196
Remote Similarity	0.6449	NPC313333
Remote Similarity	0.6449	NPC314512
Remote Similarity	0.6449	NPC313342
Remote Similarity	0.6449	NPC314451
Remote Similarity	0.6446	NPC107674
Remote Similarity	0.6446	NPC170220
Remote Similarity	0.6446	NPC141497
Remote Similarity	0.6446	NPC470224
Remote Similarity	0.6444	NPC35037
Remote Similarity	0.6441	NPC312215
Remote Similarity	0.6439	NPC251309
Remote Similarity	0.6439	NPC200944
Remote Similarity	0.6439	NPC73455
Remote Similarity	0.6435	NPC133391
Remote Similarity	0.6434	NPC470535
Remote Similarity	0.6434	NPC195708
Remote Similarity	0.6434	NPC230888
Remote Similarity	0.6423	NPC471039
Remote Similarity	0.6418	NPC470275
Remote Similarity	0.6417	NPC148414
Remote Similarity	0.6417	NPC471896
Remote Similarity	0.6417	NPC111585
Remote Similarity	0.6417	NPC175628
Remote Similarity	0.6412	NPC263827
Remote Similarity	0.6412	NPC285410
Remote Similarity	0.6412	NPC292196
Remote Similarity	0.6412	NPC250481
Remote Similarity	0.641	NPC329738
Remote Similarity	0.6408	NPC189393
Remote Similarity	0.6408	NPC90814
Remote Similarity	0.6406	NPC63023
Remote Similarity	0.6406	NPC95243
Remote Similarity	0.6403	NPC47113
Remote Similarity	0.6403	NPC174367
Remote Similarity	0.64	NPC476274
Remote Similarity	0.64	NPC476303
Remote Similarity	0.6393	NPC472223
Remote Similarity	0.6393	NPC472224
Remote Similarity	0.6393	NPC471040
Remote Similarity	0.6391	NPC116024
Remote Similarity	0.6391	NPC472274
Remote Similarity	0.6391	NPC74727
Remote Similarity	0.6391	NPC471398
Remote Similarity	0.6391	NPC145501
Remote Similarity	0.6391	NPC473882
Remote Similarity	0.6387	NPC183546
Remote Similarity	0.6378	NPC236390
Remote Similarity	0.6378	NPC140723
Remote Similarity	0.6377	NPC314629
Remote Similarity	0.6371	NPC475894
Remote Similarity	0.637	NPC45475
Remote Similarity	0.6364	NPC474631
Remote Similarity	0.6364	NPC233003
Remote Similarity	0.6364	NPC165904
Remote Similarity	0.6364	NPC179517
Remote Similarity	0.6364	NPC86266
Remote Similarity	0.6364	NPC297265
Remote Similarity	0.6364	NPC212301
Remote Similarity	0.6364	NPC110657
Remote Similarity	0.6364	NPC150383
Remote Similarity	0.6357	NPC59530
Remote Similarity	0.6357	NPC476951
Remote Similarity	0.6357	NPC96010
Remote Similarity	0.6357	NPC317654
Remote Similarity	0.6357	NPC314282
Remote Similarity	0.6356	NPC155011
Remote Similarity	0.6356	NPC244174
Remote Similarity	0.6356	NPC212843
Remote Similarity	0.6349	NPC476240
Remote Similarity	0.6349	NPC224720
Remote Similarity	0.6349	NPC121072
Remote Similarity	0.6349	NPC476223
Remote Similarity	0.6349	NPC478181
Remote Similarity	0.6349	NPC21064
Remote Similarity	0.6341	NPC69548
Remote Similarity	0.6341	NPC184848
Remote Similarity	0.6336	NPC470065
Remote Similarity	0.6336	NPC154856
Remote Similarity	0.6336	NPC52241
Remote Similarity	0.6336	NPC475317
Remote Similarity	0.6336	NPC127153
Remote Similarity	0.6335	NPC473040
Remote Similarity	0.6333	NPC54689
Remote Similarity	0.6333	NPC474570
Remote Similarity	0.6333	NPC474889
Remote Similarity	0.6325	NPC165064
Remote Similarity	0.6324	NPC477071
Remote Similarity	0.6324	NPC161738
Remote Similarity	0.6324	NPC474179
Remote Similarity	0.6324	NPC475834
Remote Similarity	0.632	NPC241657
Remote Similarity	0.632	NPC477813
Remote Similarity	0.6316	NPC477944
Remote Similarity	0.6311	NPC470376
Remote Similarity	0.6311	NPC66429
Remote Similarity	0.6311	NPC152897
Remote Similarity	0.6311	NPC470375
Remote Similarity	0.6311	NPC470576
Remote Similarity	0.6311	NPC474185
Remote Similarity	0.6303	NPC128644
Remote Similarity	0.6299	NPC204450
Remote Similarity	0.6299	NPC195290
Remote Similarity	0.6299	NPC136289
Remote Similarity	0.6299	NPC94919
Remote Similarity	0.6299	NPC134077
Remote Similarity	0.6299	NPC154452
Remote Similarity	0.6293	NPC240302
Remote Similarity	0.629	NPC42042
Remote Similarity	0.6286	NPC250556
Remote Similarity	0.6286	NPC94881
Remote Similarity	0.6286	NPC48886
Remote Similarity	0.6286	NPC469750
Remote Similarity	0.6286	NPC265275
Remote Similarity	0.6281	NPC46281
Remote Similarity	0.6281	NPC123854
Remote Similarity	0.6281	NPC219495
Remote Similarity	0.6281	NPC44240
Remote Similarity	0.6279	NPC127790
Remote Similarity	0.6279	NPC164600
Remote Similarity	0.6279	NPC86906
Remote Similarity	0.6279	NPC103172
Remote Similarity	0.6277	NPC471406
Remote Similarity	0.6271	NPC470223
Remote Similarity	0.627	NPC128698
Remote Similarity	0.627	NPC239768
Remote Similarity	0.627	NPC218383
Remote Similarity	0.627	NPC470906
Remote Similarity	0.627	NPC241221
Remote Similarity	0.6269	NPC220293
Remote Similarity	0.6269	NPC477580
Remote Similarity	0.6269	NPC123117
Remote Similarity	0.6269	NPC470540
Remote Similarity	0.6268	NPC316205
Remote Similarity	0.6268	NPC315387
Remote Similarity	0.6268	NPC91
Remote Similarity	0.626	NPC218853

Drug Structure

NPD7122 OpenBabel08211711362D 36 40 0 0 1 0 0 0 0 0999 V2000 -3.2498 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -1.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -1.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -1.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1729 3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 1.1042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4134 -2.0078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1333 -1.5778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0929 -1.3387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7498 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -0.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2513 0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.1842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5474 -1.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7553 -0.5297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9395 3.6731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 1.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 0.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 0.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 4 18 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 23 2 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 26 1 0 0 0 0 14 31 2 0 0 0 0 15 27 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 17 3 1 1 0 0 0 17 21 1 0 0 0 0 18 29 1 0 0 0 0 19 5 1 6 0 0 0 19 35 1 0 0 0 0 20 27 1 6 0 0 0 21 10 1 1 0 0 0 21 22 1 0 0 0 0 22 26 1 6 0 0 0 23 28 1 0 0 0 0 24 34 1 6 0 0 0 24 35 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 28 1 6 0 0 0 27 28 1 6 0 0 0 28 25 1 1 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001932
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.26
ALogP	1.1765
MLogP	3.77
XLogP	5.017
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	76.07
RO5 Violation	1