NPASS drugs

Drug Information

Drug ID:	NPD7601
Drug Name:
Molecular Formula:	C31H38N2O7
Canonical SMILES:	CCCC[C@H](/C=C(/C=C(/C(=NC1=C[C@@](O)(/C=C/C=C/C=C/C(=NC2=C(O)CCC2=O)O)[C@H]2[C@@H](C1=O)O2)O)C)C)C
Standard InCHI:	InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1
Standard InCHIKey:	TWWQHCKLTXDWBD-MVTGTTCWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7601

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	74
0.1-0.2	383
0.2-0.3	2544
0.3-0.4	17151
0.4-0.5	9014
0.5-0.6	1635
0.6-0.7	72
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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	NPC170375
Intermediate Similarity	0.7565	NPC133729
Intermediate Similarity	0.75	NPC116930
Intermediate Similarity	0.7456	NPC472615
Intermediate Similarity	0.7377	NPC473808
Intermediate Similarity	0.7368	NPC472616
Intermediate Similarity	0.7273	NPC59751
Intermediate Similarity	0.7273	NPC271621
Intermediate Similarity	0.7273	NPC27413
Intermediate Similarity	0.7105	NPC313234
Intermediate Similarity	0.7049	NPC315652
Intermediate Similarity	0.7049	NPC7905
Intermediate Similarity	0.7043	NPC128501
Intermediate Similarity	0.704	NPC469515
Intermediate Similarity	0.704	NPC315915
Intermediate Similarity	0.7025	NPC5485
Intermediate Similarity	0.7008	NPC469494
Remote Similarity	0.6992	NPC316325
Remote Similarity	0.6975	NPC24389
Remote Similarity	0.68	NPC296361
Remote Similarity	0.6767	NPC314361
Remote Similarity	0.6667	NPC314854
Remote Similarity	0.6667	NPC313911
Remote Similarity	0.6667	NPC16709
Remote Similarity	0.6591	NPC477793
Remote Similarity	0.6591	NPC329919
Remote Similarity	0.6545	NPC196381
Remote Similarity	0.6525	NPC175531
Remote Similarity	0.6486	NPC472614
Remote Similarity	0.6446	NPC271269
Remote Similarity	0.6429	NPC315848
Remote Similarity	0.6429	NPC471645
Remote Similarity	0.6429	NPC315210
Remote Similarity	0.6393	NPC251330
Remote Similarity	0.6379	NPC205546
Remote Similarity	0.6379	NPC50902
Remote Similarity	0.6379	NPC189764
Remote Similarity	0.6379	NPC233273
Remote Similarity	0.6377	NPC472430
Remote Similarity	0.6341	NPC307903
Remote Similarity	0.6341	NPC140251
Remote Similarity	0.6325	NPC175614
Remote Similarity	0.6316	NPC477684
Remote Similarity	0.6311	NPC154601
Remote Similarity	0.6304	NPC472428
Remote Similarity	0.6288	NPC280498
Remote Similarity	0.6281	NPC104161
Remote Similarity	0.6281	NPC469980
Remote Similarity	0.6281	NPC118902
Remote Similarity	0.6273	NPC471595
Remote Similarity	0.6271	NPC167380
Remote Similarity	0.6269	NPC473249
Remote Similarity	0.6241	NPC204639
Remote Similarity	0.6232	NPC78189
Remote Similarity	0.6214	NPC230889
Remote Similarity	0.6207	NPC472613
Remote Similarity	0.6195	NPC23622
Remote Similarity	0.6195	NPC472007
Remote Similarity	0.6186	NPC121857
Remote Similarity	0.6179	NPC469852
Remote Similarity	0.6168	NPC272267
Remote Similarity	0.6129	NPC469853
Remote Similarity	0.6129	NPC266514
Remote Similarity	0.6126	NPC477786
Remote Similarity	0.6126	NPC477785
Remote Similarity	0.6126	NPC477784
Remote Similarity	0.6111	NPC122926
Remote Similarity	0.6111	NPC113012
Remote Similarity	0.6106	NPC472009
Remote Similarity	0.6077	NPC476190
Remote Similarity	0.6071	NPC469809
Remote Similarity	0.6063	NPC29501
Remote Similarity	0.6058	NPC471471
Remote Similarity	0.6058	NPC121601
Remote Similarity	0.6058	NPC164476
Remote Similarity	0.6055	NPC291260
Remote Similarity	0.6047	NPC476813
Remote Similarity	0.6047	NPC476814
Remote Similarity	0.6036	NPC477487
Remote Similarity	0.6032	NPC298484
Remote Similarity	0.6018	NPC187529
Remote Similarity	0.6017	NPC477241
Remote Similarity	0.6016	NPC476269
Remote Similarity	0.6016	NPC469865
Remote Similarity	0.6016	NPC474563
Remote Similarity	0.6014	NPC130714
Remote Similarity	0.6	NPC472008
Remote Similarity	0.6	NPC36254
Remote Similarity	0.6	NPC287089
Remote Similarity	0.5986	NPC477680
Remote Similarity	0.5984	NPC469851
Remote Similarity	0.5983	NPC32552
Remote Similarity	0.5983	NPC476705
Remote Similarity	0.5946	NPC159714
Remote Similarity	0.5946	NPC474980
Remote Similarity	0.5946	NPC221510
Remote Similarity	0.5946	NPC275766
Remote Similarity	0.5943	NPC12815
Remote Similarity	0.5943	NPC215745
Remote Similarity	0.5943	NPC238948
Remote Similarity	0.5935	NPC39996
Remote Similarity	0.5935	NPC469598
Remote Similarity	0.5933	NPC146097
Remote Similarity	0.5933	NPC339338
Remote Similarity	0.5933	NPC227905
Remote Similarity	0.5932	NPC29798
Remote Similarity	0.5932	NPC282644
Remote Similarity	0.5926	NPC474197
Remote Similarity	0.5917	NPC135576
Remote Similarity	0.5917	NPC93271
Remote Similarity	0.5902	NPC324667
Remote Similarity	0.5897	NPC475879
Remote Similarity	0.5896	NPC475383
Remote Similarity	0.5896	NPC156379
Remote Similarity	0.5893	NPC469838
Remote Similarity	0.5893	NPC469833
Remote Similarity	0.5893	NPC26624
Remote Similarity	0.5882	NPC121825
Remote Similarity	0.5878	NPC77481
Remote Similarity	0.5878	NPC233770
Remote Similarity	0.5878	NPC316249
Remote Similarity	0.5872	NPC82666
Remote Similarity	0.5872	NPC97173
Remote Similarity	0.5868	NPC239895
Remote Similarity	0.5867	NPC475837
Remote Similarity	0.5862	NPC119740
Remote Similarity	0.5862	NPC316186
Remote Similarity	0.5862	NPC150063
Remote Similarity	0.5859	NPC89408
Remote Similarity	0.5859	NPC476290
Remote Similarity	0.5855	NPC185404
Remote Similarity	0.5854	NPC474339
Remote Similarity	0.5854	NPC164598
Remote Similarity	0.584	NPC14537
Remote Similarity	0.5827	NPC327106
Remote Similarity	0.5827	NPC264819
Remote Similarity	0.5821	NPC477143
Remote Similarity	0.5821	NPC477140
Remote Similarity	0.582	NPC161855
Remote Similarity	0.582	NPC234542
Remote Similarity	0.5802	NPC103391
Remote Similarity	0.5802	NPC472536
Remote Similarity	0.5798	NPC469645
Remote Similarity	0.5798	NPC469692
Remote Similarity	0.5794	NPC472433
Remote Similarity	0.5794	NPC314678
Remote Similarity	0.5794	NPC473252
Remote Similarity	0.5789	NPC156336
Remote Similarity	0.5789	NPC120599
Remote Similarity	0.5789	NPC161670
Remote Similarity	0.5789	NPC469884
Remote Similarity	0.5789	NPC200412
Remote Similarity	0.5785	NPC279722
Remote Similarity	0.5785	NPC473291
Remote Similarity	0.5781	NPC474725
Remote Similarity	0.5781	NPC87335
Remote Similarity	0.5781	NPC473578
Remote Similarity	0.5781	NPC47951
Remote Similarity	0.578	NPC51391
Remote Similarity	0.578	NPC4492
Remote Similarity	0.5776	NPC45409
Remote Similarity	0.5772	NPC473224
Remote Similarity	0.5769	NPC474497
Remote Similarity	0.5769	NPC275100
Remote Similarity	0.5769	NPC66108
Remote Similarity	0.5766	NPC471597
Remote Similarity	0.5766	NPC99651
Remote Similarity	0.5763	NPC471399
Remote Similarity	0.576	NPC474828
Remote Similarity	0.576	NPC199831
Remote Similarity	0.576	NPC68001
Remote Similarity	0.576	NPC474827
Remote Similarity	0.5752	NPC253364
Remote Similarity	0.575	NPC14322
Remote Similarity	0.5746	NPC241050
Remote Similarity	0.5746	NPC323532
Remote Similarity	0.5741	NPC107654
Remote Similarity	0.5741	NPC122244
Remote Similarity	0.5741	NPC315843
Remote Similarity	0.5739	NPC77971
Remote Similarity	0.5738	NPC265662
Remote Similarity	0.5736	NPC195435
Remote Similarity	0.5736	NPC196073
Remote Similarity	0.5728	NPC101670
Remote Similarity	0.5726	NPC46998
Remote Similarity	0.5726	NPC133907
Remote Similarity	0.5726	NPC314792
Remote Similarity	0.5726	NPC185141
Remote Similarity	0.5726	NPC476706
Remote Similarity	0.5726	NPC476707
Remote Similarity	0.5726	NPC224172
Remote Similarity	0.5726	NPC110443
Remote Similarity	0.5726	NPC128733
Remote Similarity	0.5714	NPC471146
Remote Similarity	0.5714	NPC314500
Remote Similarity	0.5714	NPC472264
Remote Similarity	0.5714	NPC74035
Remote Similarity	0.5714	NPC474741
Remote Similarity	0.5714	NPC110294
Remote Similarity	0.5714	NPC471145

Drug Structure

NPD7601 OpenBabel08211712022D 44 46 0 0 1 0 0 0 0 0999 V2000 0.0000 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 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 0.0000 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 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 6.3253 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7266 2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.4641 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 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 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 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 3.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 1.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 3.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 0.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 5.0622 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 3.2321 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 11 19 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 2 1 1 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 32 1 0 0 0 0 23 26 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 35 2 0 0 0 0 25 33 2 3 0 0 0 25 36 1 0 0 0 0 26 33 1 0 0 0 0 27 37 2 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 28 40 1 0 0 0 0 29 31 1 1 0 0 0 29 40 1 0 0 0 0 30 32 2 3 0 0 0 30 38 1 0 0 0 0 31 15 1 6 0 0 0 31 39 1 0 0 0 0 34 41 1 0 0 0 0 36 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003506
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438330
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.27
ALogP	0.9611
MLogP	3.88
XLogP	4.284
HDA	9
HBD	4
Rotatable Bonds	20
TPSA	152.31
RO5 Violation	1