NPASS drugs

Drug Information

Drug ID:	NPD7597
Drug Name:
Molecular Formula:	C31H37NO5
Canonical SMILES:	OC(=O)CCCOc1ccccc1NC(=O)c1ccc(c(c1C)C)O[C@H](c1ccc(cc1)CC(C)C)C
Standard InCHI:	InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1
Standard InCHIKey:	XWNSOVPLENXWNU-QHCPKHFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7597

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	239
0.1-0.2	1108
0.2-0.3	3008
0.3-0.4	8028
0.4-0.5	4206
0.5-0.6	9897
0.6-0.7	4340
0.7-0.8	64
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
Intermediate Similarity	0.7914	NPC73280
Intermediate Similarity	0.7794	NPC222561
Intermediate Similarity	0.7788	NPC298449
Intermediate Similarity	0.7783	NPC251071
Intermediate Similarity	0.767	NPC90185
Intermediate Similarity	0.7585	NPC207873
Intermediate Similarity	0.7585	NPC100573
Intermediate Similarity	0.75	NPC475844
Intermediate Similarity	0.7455	NPC474688
Intermediate Similarity	0.7452	NPC257266
Intermediate Similarity	0.7452	NPC308943
Intermediate Similarity	0.7429	NPC474366
Intermediate Similarity	0.7416	NPC257728
Intermediate Similarity	0.7393	NPC218303
Intermediate Similarity	0.7391	NPC207971
Intermediate Similarity	0.7381	NPC153365
Intermediate Similarity	0.7376	NPC471825
Intermediate Similarity	0.7371	NPC176113
Intermediate Similarity	0.7356	NPC268077
Intermediate Similarity	0.7346	NPC25961
Intermediate Similarity	0.7324	NPC30749
Intermediate Similarity	0.7313	NPC474059
Intermediate Similarity	0.731	NPC472163
Intermediate Similarity	0.7296	NPC474815
Intermediate Similarity	0.729	NPC55470
Intermediate Similarity	0.7285	NPC274640
Intermediate Similarity	0.725	NPC262725
Intermediate Similarity	0.7244	NPC154922
Intermediate Similarity	0.7233	NPC71124
Intermediate Similarity	0.722	NPC474701
Intermediate Similarity	0.7215	NPC144452
Intermediate Similarity	0.7204	NPC212123
Intermediate Similarity	0.7198	NPC5374
Intermediate Similarity	0.7196	NPC305542
Intermediate Similarity	0.7156	NPC246140
Intermediate Similarity	0.7156	NPC195787
Intermediate Similarity	0.7143	NPC227033
Intermediate Similarity	0.7122	NPC254957
Intermediate Similarity	0.7115	NPC241263
Intermediate Similarity	0.711	NPC184408
Intermediate Similarity	0.7095	NPC288759
Intermediate Similarity	0.7094	NPC477998
Intermediate Similarity	0.7087	NPC113455
Intermediate Similarity	0.7083	NPC257763
Intermediate Similarity	0.707	NPC61731
Intermediate Similarity	0.707	NPC186569
Intermediate Similarity	0.7067	NPC17677
Intermediate Similarity	0.7056	NPC85661
Intermediate Similarity	0.7042	NPC198160
Intermediate Similarity	0.7042	NPC478075
Intermediate Similarity	0.7028	NPC301292
Intermediate Similarity	0.7028	NPC313112
Intermediate Similarity	0.7028	NPC473422
Intermediate Similarity	0.7027	NPC51388
Intermediate Similarity	0.7016	NPC44606
Intermediate Similarity	0.7015	NPC99723
Intermediate Similarity	0.701	NPC472299
Intermediate Similarity	0.7009	NPC13249
Intermediate Similarity	0.7009	NPC46679
Intermediate Similarity	0.7005	NPC124658
Intermediate Similarity	0.7005	NPC227361
Intermediate Similarity	0.7005	NPC39500
Intermediate Similarity	0.7	NPC469450
Intermediate Similarity	0.7	NPC283810
Remote Similarity	0.6996	NPC120239
Remote Similarity	0.6979	NPC301163
Remote Similarity	0.6978	NPC315914
Remote Similarity	0.6977	NPC171882
Remote Similarity	0.6977	NPC121510
Remote Similarity	0.6974	NPC160113
Remote Similarity	0.6974	NPC476220
Remote Similarity	0.6968	NPC225279
Remote Similarity	0.6967	NPC471489
Remote Similarity	0.6964	NPC285254
Remote Similarity	0.6963	NPC48671
Remote Similarity	0.6959	NPC116178
Remote Similarity	0.6959	NPC38237
Remote Similarity	0.6957	NPC301501
Remote Similarity	0.6955	NPC134702
Remote Similarity	0.6948	NPC38961
Remote Similarity	0.694	NPC469452
Remote Similarity	0.694	NPC469451
Remote Similarity	0.6937	NPC280799
Remote Similarity	0.6937	NPC7560
Remote Similarity	0.6935	NPC227683
Remote Similarity	0.6927	NPC329790
Remote Similarity	0.6927	NPC321166
Remote Similarity	0.6927	NPC217903
Remote Similarity	0.6923	NPC256422
Remote Similarity	0.6916	NPC314946
Remote Similarity	0.6905	NPC23080
Remote Similarity	0.6905	NPC83019
Remote Similarity	0.6905	NPC193906
Remote Similarity	0.6904	NPC469915
Remote Similarity	0.6895	NPC95526
Remote Similarity	0.6895	NPC148391
Remote Similarity	0.6893	NPC469437
Remote Similarity	0.6892	NPC170101
Remote Similarity	0.6886	NPC139373
Remote Similarity	0.6881	NPC309692
Remote Similarity	0.6881	NPC91234
Remote Similarity	0.688	NPC329932
Remote Similarity	0.688	NPC208522
Remote Similarity	0.6878	NPC284236
Remote Similarity	0.6878	NPC67401
Remote Similarity	0.6878	NPC316368
Remote Similarity	0.6875	NPC78284
Remote Similarity	0.6872	NPC292143
Remote Similarity	0.6872	NPC223242
Remote Similarity	0.6872	NPC139506
Remote Similarity	0.6869	NPC133156
Remote Similarity	0.6869	NPC87714
Remote Similarity	0.6864	NPC478048
Remote Similarity	0.6864	NPC234772
Remote Similarity	0.6864	NPC38964
Remote Similarity	0.6861	NPC118189
Remote Similarity	0.6857	NPC204580
Remote Similarity	0.6856	NPC93653
Remote Similarity	0.6854	NPC15987
Remote Similarity	0.6853	NPC304837
Remote Similarity	0.6853	NPC476258
Remote Similarity	0.685	NPC8467
Remote Similarity	0.6849	NPC268223
Remote Similarity	0.6849	NPC114468
Remote Similarity	0.6847	NPC314659
Remote Similarity	0.6842	NPC21483
Remote Similarity	0.6842	NPC198205
Remote Similarity	0.6842	NPC469815
Remote Similarity	0.6842	NPC469816
Remote Similarity	0.684	NPC131977
Remote Similarity	0.6837	NPC299582
Remote Similarity	0.6833	NPC321226
Remote Similarity	0.6833	NPC328856
Remote Similarity	0.6833	NPC478047
Remote Similarity	0.6833	NPC180210
Remote Similarity	0.6833	NPC314914
Remote Similarity	0.6833	NPC478046
Remote Similarity	0.6825	NPC112937
Remote Similarity	0.6825	NPC311054
Remote Similarity	0.6825	NPC112752
Remote Similarity	0.6825	NPC234933
Remote Similarity	0.6823	NPC140133
Remote Similarity	0.6821	NPC146211
Remote Similarity	0.682	NPC477160
Remote Similarity	0.6818	NPC2905
Remote Similarity	0.6818	NPC118228
Remote Similarity	0.6818	NPC290227
Remote Similarity	0.6816	NPC315631
Remote Similarity	0.6812	NPC49547
Remote Similarity	0.6812	NPC283207
Remote Similarity	0.681	NPC170333
Remote Similarity	0.6804	NPC470481
Remote Similarity	0.6804	NPC470482
Remote Similarity	0.6802	NPC77777
Remote Similarity	0.6802	NPC82056
Remote Similarity	0.6802	NPC182853
Remote Similarity	0.6798	NPC121400
Remote Similarity	0.6798	NPC197335
Remote Similarity	0.6795	NPC469722
Remote Similarity	0.6787	NPC240684
Remote Similarity	0.6786	NPC76478
Remote Similarity	0.6786	NPC123153
Remote Similarity	0.6784	NPC469671
Remote Similarity	0.6784	NPC471513
Remote Similarity	0.6784	NPC126676
Remote Similarity	0.6783	NPC316292
Remote Similarity	0.6782	NPC313304
Remote Similarity	0.678	NPC49184
Remote Similarity	0.678	NPC235194
Remote Similarity	0.6779	NPC70340
Remote Similarity	0.6777	NPC198390
Remote Similarity	0.6776	NPC1464
Remote Similarity	0.6772	NPC471305
Remote Similarity	0.6771	NPC474305
Remote Similarity	0.6771	NPC222046
Remote Similarity	0.6771	NPC208084
Remote Similarity	0.677	NPC179287
Remote Similarity	0.6767	NPC314702
Remote Similarity	0.6765	NPC220961
Remote Similarity	0.6762	NPC230313
Remote Similarity	0.6759	NPC477161
Remote Similarity	0.6758	NPC187501
Remote Similarity	0.6756	NPC148124
Remote Similarity	0.6754	NPC478018
Remote Similarity	0.6751	NPC153631
Remote Similarity	0.6751	NPC239118
Remote Similarity	0.675	NPC307640
Remote Similarity	0.675	NPC41689
Remote Similarity	0.6749	NPC85613
Remote Similarity	0.6748	NPC276674
Remote Similarity	0.6748	NPC33902
Remote Similarity	0.6745	NPC100863
Remote Similarity	0.6744	NPC473460
Remote Similarity	0.6743	NPC46990
Remote Similarity	0.674	NPC470018
Remote Similarity	0.6738	NPC151171
Remote Similarity	0.6735	NPC132385
Remote Similarity	0.6734	NPC195392
Remote Similarity	0.6733	NPC285941
Remote Similarity	0.673	NPC470023

Drug Structure

NPD7597 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 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 5.1962 -2.0000 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 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 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 -0.0000 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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 6.0622 2.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 2.5000 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 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 4.3301 -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 1.7321 -2.0000 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 -3.4641 3.0000 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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 27 2 0 0 0 0 10 29 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 24 2 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 17 28 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 5 1 1 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 37 1 0 0 0 0 29 36 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012759
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11504627
ChEBI
CAS Number

Drug Properties

Molecular Weight	503.27
ALogP	0.7546
MLogP	4.21
XLogP	8.937
HDA	4
HBD	2
Rotatable Bonds	19
TPSA	84.86
RO5 Violation	2