NPASS drugs

Drug Information

Drug ID:	NPD5211
Drug Name:	Prednylidene
Molecular Formula:	C22H28O5
Canonical SMILES:	OCC(=O)[C@@]1(O)C(=C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1
Standard InCHIKey:	WSVOMANDJDYYEY-CWNVBEKCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5211

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	140
0.1-0.2	801
0.2-0.3	2948
0.3-0.4	5996
0.4-0.5	9585
0.5-0.6	4721
0.6-0.7	4342
0.7-0.8	2054
0.8-0.85	233
0.85-0.9	60
0.9-0.95	8
0.95-1	2

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	0.9787	NPC144956
High Similarity	0.9574	NPC18509
High Similarity	0.9286	NPC311612
High Similarity	0.9208	NPC214644
High Similarity	0.92	NPC185
High Similarity	0.92	NPC44063
High Similarity	0.9184	NPC87351
High Similarity	0.9043	NPC168027
High Similarity	0.9043	NPC185936
High Similarity	0.902	NPC2766
High Similarity	0.8932	NPC235077
High Similarity	0.8911	NPC257353
High Similarity	0.89	NPC111323
High Similarity	0.8866	NPC249954
High Similarity	0.883	NPC326627
High Similarity	0.883	NPC310010
High Similarity	0.8824	NPC83744
High Similarity	0.88	NPC477915
High Similarity	0.88	NPC473424
High Similarity	0.8788	NPC154072
High Similarity	0.8763	NPC259286
High Similarity	0.8738	NPC329417
High Similarity	0.8725	NPC50692
High Similarity	0.8725	NPC296945
High Similarity	0.8725	NPC260268
High Similarity	0.8725	NPC302607
High Similarity	0.8725	NPC319077
High Similarity	0.8725	NPC150531
High Similarity	0.8725	NPC214264
High Similarity	0.8725	NPC171137
High Similarity	0.8725	NPC152695
High Similarity	0.8725	NPC85829
High Similarity	0.8725	NPC49958
High Similarity	0.8725	NPC202167
High Similarity	0.8725	NPC48733
High Similarity	0.8725	NPC476027
High Similarity	0.8725	NPC97202
High Similarity	0.8723	NPC328539
High Similarity	0.8713	NPC249187
High Similarity	0.8713	NPC247957
High Similarity	0.8679	NPC108721
High Similarity	0.8679	NPC73300
High Similarity	0.8673	NPC192428
High Similarity	0.8673	NPC49371
High Similarity	0.866	NPC8993
High Similarity	0.866	NPC111015
High Similarity	0.8646	NPC475806
High Similarity	0.8646	NPC472978
High Similarity	0.8641	NPC220229
High Similarity	0.8641	NPC475060
High Similarity	0.8641	NPC477916
High Similarity	0.8627	NPC209502
High Similarity	0.8627	NPC204833
High Similarity	0.8627	NPC137657
High Similarity	0.8611	NPC471854
High Similarity	0.86	NPC474720
High Similarity	0.86	NPC15390
High Similarity	0.8571	NPC180950
High Similarity	0.8571	NPC472932
High Similarity	0.8558	NPC217201
High Similarity	0.8558	NPC65941
High Similarity	0.8557	NPC472930
High Similarity	0.8557	NPC69454
High Similarity	0.8557	NPC233118
High Similarity	0.8544	NPC149047
High Similarity	0.8529	NPC191892
High Similarity	0.8515	NPC302537
High Similarity	0.8515	NPC163372
High Similarity	0.8511	NPC327115
High Similarity	0.85	NPC114274
Intermediate Similarity	0.8476	NPC11710
Intermediate Similarity	0.8469	NPC196485
Intermediate Similarity	0.8469	NPC299100
Intermediate Similarity	0.8469	NPC245972
Intermediate Similarity	0.8454	NPC272746
Intermediate Similarity	0.8454	NPC473998
Intermediate Similarity	0.8454	NPC63748
Intermediate Similarity	0.8447	NPC72255
Intermediate Similarity	0.8447	NPC149124
Intermediate Similarity	0.8447	NPC75531
Intermediate Similarity	0.8447	NPC235889
Intermediate Similarity	0.8438	NPC2983
Intermediate Similarity	0.8438	NPC86319
Intermediate Similarity	0.8438	NPC309603
Intermediate Similarity	0.8438	NPC474245
Intermediate Similarity	0.8438	NPC477943
Intermediate Similarity	0.8438	NPC473999
Intermediate Similarity	0.8438	NPC76879
Intermediate Similarity	0.8438	NPC1015
Intermediate Similarity	0.8438	NPC31985
Intermediate Similarity	0.8438	NPC472973
Intermediate Similarity	0.8438	NPC275740
Intermediate Similarity	0.8431	NPC119601
Intermediate Similarity	0.8431	NPC308726
Intermediate Similarity	0.8411	NPC71348
Intermediate Similarity	0.8411	NPC207251
Intermediate Similarity	0.8411	NPC475524
Intermediate Similarity	0.8411	NPC100267
Intermediate Similarity	0.84	NPC190554
Intermediate Similarity	0.8384	NPC472824
Intermediate Similarity	0.8384	NPC271195
Intermediate Similarity	0.8384	NPC473170
Intermediate Similarity	0.8384	NPC272617
Intermediate Similarity	0.8381	NPC177064
Intermediate Similarity	0.8367	NPC474807
Intermediate Similarity	0.8367	NPC475255
Intermediate Similarity	0.8365	NPC181265
Intermediate Similarity	0.8365	NPC60681
Intermediate Similarity	0.8364	NPC257457
Intermediate Similarity	0.8364	NPC311554
Intermediate Similarity	0.8351	NPC134321
Intermediate Similarity	0.8351	NPC48010
Intermediate Similarity	0.8351	NPC320026
Intermediate Similarity	0.8351	NPC171441
Intermediate Similarity	0.835	NPC26478
Intermediate Similarity	0.835	NPC117185
Intermediate Similarity	0.8349	NPC148458
Intermediate Similarity	0.8333	NPC143767
Intermediate Similarity	0.8333	NPC317210
Intermediate Similarity	0.8333	NPC81530
Intermediate Similarity	0.8333	NPC224720
Intermediate Similarity	0.8333	NPC476240
Intermediate Similarity	0.8333	NPC131470
Intermediate Similarity	0.8333	NPC476223
Intermediate Similarity	0.8317	NPC147954
Intermediate Similarity	0.8317	NPC103051
Intermediate Similarity	0.8317	NPC197386
Intermediate Similarity	0.8316	NPC20688
Intermediate Similarity	0.8316	NPC469994
Intermediate Similarity	0.83	NPC305483
Intermediate Similarity	0.83	NPC477853
Intermediate Similarity	0.83	NPC471463
Intermediate Similarity	0.83	NPC328162
Intermediate Similarity	0.83	NPC96859
Intermediate Similarity	0.8298	NPC237712
Intermediate Similarity	0.8298	NPC58841
Intermediate Similarity	0.8298	NPC321187
Intermediate Similarity	0.8298	NPC329043
Intermediate Similarity	0.8298	NPC161423
Intermediate Similarity	0.8298	NPC227064
Intermediate Similarity	0.8298	NPC144258
Intermediate Similarity	0.8286	NPC165873
Intermediate Similarity	0.8286	NPC472925
Intermediate Similarity	0.8286	NPC43285
Intermediate Similarity	0.8286	NPC475294
Intermediate Similarity	0.8286	NPC58370
Intermediate Similarity	0.8283	NPC474690
Intermediate Similarity	0.8283	NPC472976
Intermediate Similarity	0.8283	NPC472977
Intermediate Similarity	0.8265	NPC99380
Intermediate Similarity	0.8257	NPC326542
Intermediate Similarity	0.8252	NPC195290
Intermediate Similarity	0.8252	NPC185530
Intermediate Similarity	0.8252	NPC22388
Intermediate Similarity	0.8252	NPC136289
Intermediate Similarity	0.8252	NPC204450
Intermediate Similarity	0.8247	NPC119416
Intermediate Similarity	0.8235	NPC83709
Intermediate Similarity	0.8235	NPC476274
Intermediate Similarity	0.8229	NPC475740
Intermediate Similarity	0.8229	NPC317590
Intermediate Similarity	0.8229	NPC58063
Intermediate Similarity	0.8229	NPC472495
Intermediate Similarity	0.8229	NPC472497
Intermediate Similarity	0.8224	NPC197428
Intermediate Similarity	0.8224	NPC76084
Intermediate Similarity	0.8218	NPC108078
Intermediate Similarity	0.8218	NPC474938
Intermediate Similarity	0.8218	NPC107243
Intermediate Similarity	0.8218	NPC474785
Intermediate Similarity	0.8211	NPC36350
Intermediate Similarity	0.8211	NPC476426
Intermediate Similarity	0.8211	NPC470574
Intermediate Similarity	0.8208	NPC295244
Intermediate Similarity	0.82	NPC280725
Intermediate Similarity	0.82	NPC476245
Intermediate Similarity	0.82	NPC474602
Intermediate Similarity	0.82	NPC472485
Intermediate Similarity	0.8191	NPC64600
Intermediate Similarity	0.819	NPC166607
Intermediate Similarity	0.8182	NPC472496
Intermediate Similarity	0.8182	NPC270958
Intermediate Similarity	0.8182	NPC474736
Intermediate Similarity	0.8182	NPC109305
Intermediate Similarity	0.8182	NPC125180
Intermediate Similarity	0.8182	NPC12722
Intermediate Similarity	0.8182	NPC470376
Intermediate Similarity	0.8182	NPC470375
Intermediate Similarity	0.8173	NPC236390
Intermediate Similarity	0.8165	NPC194100
Intermediate Similarity	0.8165	NPC250109
Intermediate Similarity	0.8165	NPC962
Intermediate Similarity	0.8163	NPC85173
Intermediate Similarity	0.8163	NPC128672
Intermediate Similarity	0.8163	NPC191684
Intermediate Similarity	0.8163	NPC129913
Intermediate Similarity	0.8163	NPC183283
Intermediate Similarity	0.8163	NPC126993
Intermediate Similarity	0.8163	NPC100313
Intermediate Similarity	0.8155	NPC282524

Drug Structure

NPD5211 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.7176 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0635 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -1.9479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8444 -1.4609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5321 -0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.4604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3765 -1.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8441 -0.4870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6491 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -3.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 0.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 14 24 2 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 6 0 0 0 17 19 1 0 0 0 0 17 25 1 6 0 0 0 18 26 2 0 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 22 1 1 0 0 0 22 18 1 6 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	372.19
ALogP	-0.5358
MLogP	3.33
XLogP	0.767
HDA	5
HBD	3
Rotatable Bonds	7
TPSA	94.83
RO5 Violation	0