NPASS drugs

Drug Information

Drug ID:	NPD5326
Drug Name:	Doconexent
Molecular Formula:	C22H32O2
Canonical SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI:	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Standard InCHIKey:	MBMBGCFOFBJSGT-KUBAVDMBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5326

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	38
0.1-0.2	3326
0.2-0.3	14671
0.3-0.4	7819
0.4-0.5	3839
0.5-0.6	899
0.6-0.7	220
0.7-0.8	55
0.8-0.85	19
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	NPC270796
High Similarity	0.9091	NPC91495
High Similarity	0.907	NPC117572
High Similarity	0.8696	NPC59051
Intermediate Similarity	0.8478	NPC5413
Intermediate Similarity	0.8478	NPC149821
Intermediate Similarity	0.8333	NPC92114
Intermediate Similarity	0.8261	NPC207292
Intermediate Similarity	0.8163	NPC321062
Intermediate Similarity	0.8163	NPC70387
Intermediate Similarity	0.8125	NPC48162
Intermediate Similarity	0.8043	NPC42304
Intermediate Similarity	0.8	NPC32467
Intermediate Similarity	0.8	NPC154245
Intermediate Similarity	0.8	NPC87564
Intermediate Similarity	0.8	NPC261831
Intermediate Similarity	0.8	NPC88966
Intermediate Similarity	0.8	NPC6095
Intermediate Similarity	0.8	NPC25417
Intermediate Similarity	0.8	NPC424
Intermediate Similarity	0.8	NPC290563
Intermediate Similarity	0.8	NPC85813
Intermediate Similarity	0.8	NPC281972
Intermediate Similarity	0.7959	NPC477779
Intermediate Similarity	0.78	NPC139029
Intermediate Similarity	0.78	NPC294548
Intermediate Similarity	0.78	NPC36061
Intermediate Similarity	0.78	NPC1813
Intermediate Similarity	0.7755	NPC178586
Intermediate Similarity	0.7755	NPC284212
Intermediate Similarity	0.7755	NPC477777
Intermediate Similarity	0.7755	NPC28205
Intermediate Similarity	0.7692	NPC477201
Intermediate Similarity	0.7692	NPC18951
Intermediate Similarity	0.7647	NPC322461
Intermediate Similarity	0.76	NPC129458
Intermediate Similarity	0.76	NPC281245
Intermediate Similarity	0.76	NPC303765
Intermediate Similarity	0.7547	NPC323436
Intermediate Similarity	0.7547	NPC323498
Intermediate Similarity	0.7547	NPC323597
Intermediate Similarity	0.7547	NPC211752
Intermediate Similarity	0.75	NPC274290
Intermediate Similarity	0.75	NPC473863
Intermediate Similarity	0.7451	NPC225066
Intermediate Similarity	0.7451	NPC10081
Intermediate Similarity	0.74	NPC262968
Intermediate Similarity	0.7358	NPC187777
Intermediate Similarity	0.7358	NPC325977
Intermediate Similarity	0.7358	NPC327388
Intermediate Similarity	0.7358	NPC179764
Intermediate Similarity	0.7308	NPC137538
Intermediate Similarity	0.7292	NPC308331
Intermediate Similarity	0.7273	NPC106851
Intermediate Similarity	0.7273	NPC329249
Intermediate Similarity	0.7273	NPC322002
Intermediate Similarity	0.7273	NPC274927
Intermediate Similarity	0.7273	NPC322186
Intermediate Similarity	0.7222	NPC225929
Intermediate Similarity	0.72	NPC224227
Intermediate Similarity	0.717	NPC54766
Intermediate Similarity	0.717	NPC52264
Intermediate Similarity	0.717	NPC45626
Intermediate Similarity	0.7143	NPC328311
Intermediate Similarity	0.7143	NPC81896
Intermediate Similarity	0.7143	NPC327112
Intermediate Similarity	0.7143	NPC243532
Intermediate Similarity	0.7143	NPC321919
Intermediate Similarity	0.7115	NPC309606
Intermediate Similarity	0.7115	NPC139545
Intermediate Similarity	0.7115	NPC39633
Intermediate Similarity	0.7111	NPC123357
Intermediate Similarity	0.7091	NPC329819
Intermediate Similarity	0.7059	NPC43053
Intermediate Similarity	0.7018	NPC201939
Intermediate Similarity	0.7018	NPC321838
Intermediate Similarity	0.7018	NPC328776
Intermediate Similarity	0.7018	NPC320305
Remote Similarity	0.6981	NPC474127
Remote Similarity	0.6964	NPC329550
Remote Similarity	0.6957	NPC221250
Remote Similarity	0.6939	NPC477776
Remote Similarity	0.6939	NPC87137
Remote Similarity	0.6909	NPC283502
Remote Similarity	0.6875	NPC6963
Remote Similarity	0.6875	NPC304079
Remote Similarity	0.6863	NPC225974
Remote Similarity	0.6852	NPC28779
Remote Similarity	0.6852	NPC67367
Remote Similarity	0.6852	NPC128061
Remote Similarity	0.6852	NPC200845
Remote Similarity	0.6852	NPC10316
Remote Similarity	0.6852	NPC228473
Remote Similarity	0.6852	NPC223677
Remote Similarity	0.6842	NPC235242
Remote Similarity	0.6842	NPC251042
Remote Similarity	0.6842	NPC122521
Remote Similarity	0.6842	NPC174447
Remote Similarity	0.6809	NPC187922
Remote Similarity	0.68	NPC180534
Remote Similarity	0.6792	NPC284224
Remote Similarity	0.6786	NPC267817
Remote Similarity	0.6786	NPC254095
Remote Similarity	0.6786	NPC325734
Remote Similarity	0.678	NPC68343
Remote Similarity	0.678	NPC476658
Remote Similarity	0.678	NPC328089
Remote Similarity	0.6739	NPC8270
Remote Similarity	0.6731	NPC477458
Remote Similarity	0.6724	NPC174560
Remote Similarity	0.6724	NPC125312
Remote Similarity	0.6724	NPC40082
Remote Similarity	0.6667	NPC136164
Remote Similarity	0.6667	NPC155880
Remote Similarity	0.6667	NPC476654
Remote Similarity	0.6667	NPC476655
Remote Similarity	0.6667	NPC318306
Remote Similarity	0.6667	NPC180840
Remote Similarity	0.6667	NPC318420
Remote Similarity	0.6667	NPC255863
Remote Similarity	0.6667	NPC92863
Remote Similarity	0.6667	NPC323045
Remote Similarity	0.6667	NPC320642
Remote Similarity	0.6667	NPC477778
Remote Similarity	0.6667	NPC317881
Remote Similarity	0.6667	NPC226511
Remote Similarity	0.6667	NPC300121
Remote Similarity	0.6667	NPC245947
Remote Similarity	0.6667	NPC163345
Remote Similarity	0.6667	NPC267110
Remote Similarity	0.6667	NPC135698
Remote Similarity	0.6667	NPC207815
Remote Similarity	0.6667	NPC476657
Remote Similarity	0.6667	NPC87394
Remote Similarity	0.6667	NPC326268
Remote Similarity	0.6667	NPC40434
Remote Similarity	0.6667	NPC34873
Remote Similarity	0.661	NPC322457
Remote Similarity	0.6607	NPC293437
Remote Similarity	0.6607	NPC249850
Remote Similarity	0.6607	NPC472445
Remote Similarity	0.6604	NPC151919
Remote Similarity	0.6604	NPC18357
Remote Similarity	0.6557	NPC478101
Remote Similarity	0.6557	NPC476656
Remote Similarity	0.6557	NPC476659
Remote Similarity	0.6545	NPC477984
Remote Similarity	0.6545	NPC474672
Remote Similarity	0.6538	NPC27264
Remote Similarity	0.6538	NPC221467
Remote Similarity	0.65	NPC470320
Remote Similarity	0.6491	NPC471619
Remote Similarity	0.6491	NPC34416
Remote Similarity	0.6491	NPC223679
Remote Similarity	0.6481	NPC477781
Remote Similarity	0.6481	NPC71761
Remote Similarity	0.6481	NPC477780
Remote Similarity	0.6481	NPC217188
Remote Similarity	0.6458	NPC57923
Remote Similarity	0.6452	NPC478100
Remote Similarity	0.6452	NPC271921
Remote Similarity	0.6452	NPC99619
Remote Similarity	0.6452	NPC478097
Remote Similarity	0.6452	NPC22101
Remote Similarity	0.6452	NPC26500
Remote Similarity	0.6452	NPC104537
Remote Similarity	0.6452	NPC127091
Remote Similarity	0.6452	NPC49863
Remote Similarity	0.6452	NPC148192
Remote Similarity	0.6452	NPC330426
Remote Similarity	0.6444	NPC185839
Remote Similarity	0.6441	NPC113293
Remote Similarity	0.6441	NPC273614
Remote Similarity	0.6429	NPC324224
Remote Similarity	0.6429	NPC472808
Remote Similarity	0.6415	NPC470412
Remote Similarity	0.6415	NPC148056
Remote Similarity	0.6415	NPC470410
Remote Similarity	0.64	NPC140501
Remote Similarity	0.64	NPC76976
Remote Similarity	0.6393	NPC478099
Remote Similarity	0.6393	NPC478098
Remote Similarity	0.6379	NPC222852
Remote Similarity	0.6379	NPC82465
Remote Similarity	0.6349	NPC324981
Remote Similarity	0.6349	NPC48218
Remote Similarity	0.6349	NPC141481
Remote Similarity	0.6349	NPC209327
Remote Similarity	0.6349	NPC473559
Remote Similarity	0.6349	NPC273508
Remote Similarity	0.6346	NPC15912
Remote Similarity	0.6333	NPC68110
Remote Similarity	0.6333	NPC316674
Remote Similarity	0.6327	NPC116934
Remote Similarity	0.6316	NPC135863
Remote Similarity	0.6316	NPC268185
Remote Similarity	0.6316	NPC294938
Remote Similarity	0.6316	NPC129150
Remote Similarity	0.6316	NPC44542
Remote Similarity	0.6296	NPC170167

Drug Structure

NPD5326 OpenBabel08211706322D 25 24 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.5000 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 0.8660 -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 -1.5000 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 -1.7321 -0.0000 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 -3.4641 -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 -4.3301 1.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 0.8660 2.5000 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001818; DIB000043; DNC013629
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	445580; 56842239
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.24
ALogP	2.9327
MLogP	3.66
XLogP	8.833
HDA	2
HBD	1
Rotatable Bonds	16
TPSA	37.3
RO5 Violation	2