NPASS drugs

Drug Information

Drug ID:	NPD7238
Drug Name:
Molecular Formula:	C29H33NO4
Canonical SMILES:	OCCOc1ccc(cc1c1ccc(c(c1)C(C)(C)C)N1CCCC1)c1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)
Standard InCHIKey:	MFBCDACCJCDGBA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7238

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	205
0.1-0.2	1015
0.2-0.3	2573
0.3-0.4	7253
0.4-0.5	4877
0.5-0.6	9316
0.6-0.7	5524
0.7-0.8	125
0.8-0.85	2
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	0.8081	NPC100573
Intermediate Similarity	0.8081	NPC207873
Intermediate Similarity	0.79	NPC90185
Intermediate Similarity	0.7707	NPC217903
Intermediate Similarity	0.7659	NPC116178
Intermediate Similarity	0.7629	NPC474059
Intermediate Similarity	0.76	NPC471489
Intermediate Similarity	0.7579	NPC85613
Intermediate Similarity	0.7565	NPC276674
Intermediate Similarity	0.7565	NPC33902
Intermediate Similarity	0.7538	NPC17677
Intermediate Similarity	0.7536	NPC321166
Intermediate Similarity	0.7525	NPC207971
Intermediate Similarity	0.7512	NPC232600
Intermediate Similarity	0.75	NPC55470
Intermediate Similarity	0.75	NPC308943
Intermediate Similarity	0.75	NPC198160
Intermediate Similarity	0.7488	NPC127996
Intermediate Similarity	0.7488	NPC268077
Intermediate Similarity	0.7487	NPC320088
Intermediate Similarity	0.7449	NPC474904
Intermediate Similarity	0.7437	NPC303214
Intermediate Similarity	0.7416	NPC298449
Intermediate Similarity	0.7402	NPC87714
Intermediate Similarity	0.7382	NPC285941
Intermediate Similarity	0.7371	NPC329830
Intermediate Similarity	0.7363	NPC193906
Intermediate Similarity	0.7363	NPC23080
Intermediate Similarity	0.7354	NPC469722
Intermediate Similarity	0.7343	NPC85661
Intermediate Similarity	0.7333	NPC249405
Intermediate Similarity	0.7327	NPC5374
Intermediate Similarity	0.7323	NPC22476
Intermediate Similarity	0.7321	NPC119722
Intermediate Similarity	0.7308	NPC25961
Intermediate Similarity	0.7306	NPC5167
Intermediate Similarity	0.7297	NPC151171
Intermediate Similarity	0.7295	NPC46679
Intermediate Similarity	0.7292	NPC127082
Intermediate Similarity	0.7277	NPC288110
Intermediate Similarity	0.7277	NPC71124
Intermediate Similarity	0.7273	NPC312531
Intermediate Similarity	0.7269	NPC115588
Intermediate Similarity	0.7268	NPC190461
Intermediate Similarity	0.7264	NPC162653
Intermediate Similarity	0.726	NPC475133
Intermediate Similarity	0.726	NPC121510
Intermediate Similarity	0.726	NPC171882
Intermediate Similarity	0.7258	NPC93653
Intermediate Similarity	0.725	NPC471825
Intermediate Similarity	0.7246	NPC222561
Intermediate Similarity	0.7238	NPC91234
Intermediate Similarity	0.7236	NPC203628
Intermediate Similarity	0.7225	NPC269449
Intermediate Similarity	0.722	NPC15987
Intermediate Similarity	0.7219	NPC199737
Intermediate Similarity	0.7216	NPC283810
Intermediate Similarity	0.7194	NPC179704
Intermediate Similarity	0.719	NPC186569
Intermediate Similarity	0.719	NPC61731
Intermediate Similarity	0.7183	NPC126556
Intermediate Similarity	0.7176	NPC148124
Intermediate Similarity	0.7172	NPC21425
Intermediate Similarity	0.7164	NPC254957
Intermediate Similarity	0.7163	NPC170101
Intermediate Similarity	0.7162	NPC160113
Intermediate Similarity	0.7162	NPC476220
Intermediate Similarity	0.715	NPC38961
Intermediate Similarity	0.715	NPC475147
Intermediate Similarity	0.7143	NPC299582
Intermediate Similarity	0.7136	NPC478048
Intermediate Similarity	0.7136	NPC475223
Intermediate Similarity	0.713	NPC154922
Intermediate Similarity	0.713	NPC99724
Intermediate Similarity	0.7128	NPC287588
Intermediate Similarity	0.7123	NPC248903
Intermediate Similarity	0.7123	NPC124658
Intermediate Similarity	0.7123	NPC227361
Intermediate Similarity	0.7116	NPC256422
Intermediate Similarity	0.7116	NPC222046
Intermediate Similarity	0.7109	NPC87413
Intermediate Similarity	0.7108	NPC234933
Intermediate Similarity	0.7104	NPC144691
Intermediate Similarity	0.7103	NPC321226
Intermediate Similarity	0.7103	NPC180210
Intermediate Similarity	0.7103	NPC478046
Intermediate Similarity	0.7103	NPC328856
Intermediate Similarity	0.7103	NPC314914
Intermediate Similarity	0.7103	NPC478047
Intermediate Similarity	0.7101	NPC246983
Intermediate Similarity	0.7101	NPC475448
Intermediate Similarity	0.71	NPC5630
Intermediate Similarity	0.7092	NPC288305
Intermediate Similarity	0.7089	NPC290227
Intermediate Similarity	0.7089	NPC189661
Intermediate Similarity	0.7083	NPC112336
Intermediate Similarity	0.7083	NPC174760
Intermediate Similarity	0.7083	NPC474814
Intermediate Similarity	0.7083	NPC471604
Intermediate Similarity	0.7081	NPC261322
Intermediate Similarity	0.7081	NPC478075
Intermediate Similarity	0.7079	NPC302001
Intermediate Similarity	0.7079	NPC78284
Intermediate Similarity	0.7078	NPC476436
Intermediate Similarity	0.7078	NPC26928
Intermediate Similarity	0.7077	NPC474815
Intermediate Similarity	0.707	NPC284236
Intermediate Similarity	0.707	NPC316368
Intermediate Similarity	0.7065	NPC1820
Intermediate Similarity	0.7059	NPC44606
Intermediate Similarity	0.7056	NPC234772
Intermediate Similarity	0.7056	NPC99723
Intermediate Similarity	0.7056	NPC240684
Intermediate Similarity	0.7051	NPC128476
Intermediate Similarity	0.7047	NPC41689
Intermediate Similarity	0.7045	NPC473458
Intermediate Similarity	0.7035	NPC476258
Intermediate Similarity	0.7035	NPC304837
Intermediate Similarity	0.703	NPC114039
Intermediate Similarity	0.703	NPC473004
Intermediate Similarity	0.703	NPC206109
Intermediate Similarity	0.7024	NPC311054
Intermediate Similarity	0.7024	NPC112752
Intermediate Similarity	0.7018	NPC251071
Intermediate Similarity	0.7015	NPC166979
Intermediate Similarity	0.701	NPC255787
Intermediate Similarity	0.7005	NPC150239
Remote Similarity	0.6995	NPC470481
Remote Similarity	0.6995	NPC470482
Remote Similarity	0.699	NPC90358
Remote Similarity	0.699	NPC107828
Remote Similarity	0.6986	NPC313112
Remote Similarity	0.6986	NPC14339
Remote Similarity	0.6986	NPC301292
Remote Similarity	0.698	NPC28510
Remote Similarity	0.6976	NPC472191
Remote Similarity	0.6974	NPC113455
Remote Similarity	0.6972	NPC198503
Remote Similarity	0.6972	NPC280799
Remote Similarity	0.6965	NPC477186
Remote Similarity	0.6963	NPC30749
Remote Similarity	0.6961	NPC21483
Remote Similarity	0.6961	NPC198205
Remote Similarity	0.6957	NPC67904
Remote Similarity	0.6955	NPC19175
Remote Similarity	0.6952	NPC26601
Remote Similarity	0.6952	NPC246140
Remote Similarity	0.6952	NPC195787
Remote Similarity	0.6948	NPC295479
Remote Similarity	0.6948	NPC220241
Remote Similarity	0.6944	NPC169402
Remote Similarity	0.6942	NPC100863
Remote Similarity	0.6934	NPC477160
Remote Similarity	0.693	NPC475844
Remote Similarity	0.6927	NPC233650
Remote Similarity	0.6923	NPC136573
Remote Similarity	0.6923	NPC176371
Remote Similarity	0.692	NPC476429
Remote Similarity	0.6919	NPC4687
Remote Similarity	0.6919	NPC212123
Remote Similarity	0.6916	NPC305542
Remote Similarity	0.6912	NPC247803
Remote Similarity	0.6911	NPC143328
Remote Similarity	0.6907	NPC210140
Remote Similarity	0.6902	NPC290038
Remote Similarity	0.6895	NPC7560
Remote Similarity	0.6895	NPC478159
Remote Similarity	0.6895	NPC478161
Remote Similarity	0.6893	NPC198390
Remote Similarity	0.6892	NPC13249
Remote Similarity	0.6892	NPC471513
Remote Similarity	0.6891	NPC134858
Remote Similarity	0.689	NPC288759
Remote Similarity	0.6888	NPC227683
Remote Similarity	0.6887	NPC39679
Remote Similarity	0.6884	NPC32154
Remote Similarity	0.6883	NPC120239
Remote Similarity	0.6882	NPC66991
Remote Similarity	0.6881	NPC477998
Remote Similarity	0.6881	NPC162694
Remote Similarity	0.6878	NPC230313
Remote Similarity	0.6875	NPC24954
Remote Similarity	0.6875	NPC25897
Remote Similarity	0.6875	NPC472299
Remote Similarity	0.6875	NPC127178
Remote Similarity	0.6872	NPC476500
Remote Similarity	0.6869	NPC241704
Remote Similarity	0.6863	NPC226708
Remote Similarity	0.6862	NPC140133
Remote Similarity	0.6857	NPC41216
Remote Similarity	0.6857	NPC159101
Remote Similarity	0.6856	NPC469915
Remote Similarity	0.6854	NPC46990
Remote Similarity	0.6853	NPC9475
Remote Similarity	0.6852	NPC116238
Remote Similarity	0.6849	NPC476069
Remote Similarity	0.6849	NPC10653
Remote Similarity	0.6849	NPC318525
Remote Similarity	0.6845	NPC95526
Remote Similarity	0.6842	NPC186063

Drug Structure

NPD7238 OpenBabel08211711362D 36 39 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 4.3301 -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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 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 1.7321 -4.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 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 0.8660 0.5000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 20 2 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 28 1 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 34 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008018
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11518241
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.24
ALogP	0.1856
MLogP	4.1
XLogP	7.552
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	70
RO5 Violation	1