NPASS drugs

Drug Information

Drug ID:	NPD7198
Drug Name:
Molecular Formula:	C29H30N8O5
Canonical SMILES:	CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCCN1CCOCC1)c1nonc1N
Standard InCHI:	InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)
Standard InCHIKey:	YOVNFNXUCOWYSG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7198

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	586
0.1-0.2	5137
0.2-0.3	8178
0.3-0.4	10486
0.4-0.5	4220
0.5-0.6	1738
0.6-0.7	519
0.7-0.8	26
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	0.7412	NPC160666
Intermediate Similarity	0.7333	NPC66777
Intermediate Similarity	0.7308	NPC101350
Intermediate Similarity	0.7286	NPC63109
Intermediate Similarity	0.7269	NPC235685
Intermediate Similarity	0.7259	NPC150447
Intermediate Similarity	0.724	NPC274982
Intermediate Similarity	0.722	NPC141053
Intermediate Similarity	0.7198	NPC471762
Intermediate Similarity	0.7164	NPC56271
Intermediate Similarity	0.716	NPC187145
Intermediate Similarity	0.7132	NPC314954
Intermediate Similarity	0.7104	NPC115595
Intermediate Similarity	0.7091	NPC152620
Intermediate Similarity	0.7087	NPC250178
Intermediate Similarity	0.7063	NPC50511
Intermediate Similarity	0.7059	NPC53534
Intermediate Similarity	0.7045	NPC30540
Intermediate Similarity	0.7026	NPC91868
Intermediate Similarity	0.7026	NPC63971
Intermediate Similarity	0.7022	NPC303374
Intermediate Similarity	0.7016	NPC471615
Intermediate Similarity	0.7012	NPC242923
Intermediate Similarity	0.7011	NPC260434
Intermediate Similarity	0.7	NPC174758
Intermediate Similarity	0.7	NPC26543
Remote Similarity	0.6977	NPC122436
Remote Similarity	0.6972	NPC167860
Remote Similarity	0.6972	NPC123976
Remote Similarity	0.695	NPC77101
Remote Similarity	0.6945	NPC74619
Remote Similarity	0.6932	NPC174672
Remote Similarity	0.692	NPC469554
Remote Similarity	0.6897	NPC157931
Remote Similarity	0.6887	NPC213530
Remote Similarity	0.6887	NPC308906
Remote Similarity	0.6887	NPC193267
Remote Similarity	0.6875	NPC51854
Remote Similarity	0.687	NPC315822
Remote Similarity	0.6848	NPC258048
Remote Similarity	0.6838	NPC9729
Remote Similarity	0.6832	NPC257851
Remote Similarity	0.6825	NPC287208
Remote Similarity	0.6809	NPC305984
Remote Similarity	0.6808	NPC220851
Remote Similarity	0.6803	NPC99891
Remote Similarity	0.6792	NPC101543
Remote Similarity	0.6792	NPC196718
Remote Similarity	0.6784	NPC264176
Remote Similarity	0.6784	NPC471603
Remote Similarity	0.6782	NPC130570
Remote Similarity	0.6778	NPC295452
Remote Similarity	0.6778	NPC171393
Remote Similarity	0.6769	NPC60621
Remote Similarity	0.6768	NPC107160
Remote Similarity	0.6767	NPC179896
Remote Similarity	0.6766	NPC471614
Remote Similarity	0.6754	NPC184680
Remote Similarity	0.6752	NPC472067
Remote Similarity	0.6752	NPC472066
Remote Similarity	0.6752	NPC472031
Remote Similarity	0.6742	NPC194740
Remote Similarity	0.674	NPC472068
Remote Similarity	0.6731	NPC323969
Remote Similarity	0.6729	NPC102593
Remote Similarity	0.6729	NPC470785
Remote Similarity	0.6728	NPC78609
Remote Similarity	0.6714	NPC478009
Remote Similarity	0.6706	NPC85273
Remote Similarity	0.6705	NPC323244
Remote Similarity	0.6704	NPC329631
Remote Similarity	0.6703	NPC472436
Remote Similarity	0.6703	NPC178858
Remote Similarity	0.6693	NPC82548
Remote Similarity	0.6692	NPC21638
Remote Similarity	0.6692	NPC21461
Remote Similarity	0.6691	NPC75179
Remote Similarity	0.6679	NPC216612
Remote Similarity	0.6679	NPC314882
Remote Similarity	0.6679	NPC148889
Remote Similarity	0.6678	NPC315467
Remote Similarity	0.6678	NPC477633
Remote Similarity	0.6667	NPC328924
Remote Similarity	0.6667	NPC470784
Remote Similarity	0.6667	NPC472099
Remote Similarity	0.6667	NPC472434
Remote Similarity	0.6655	NPC472435
Remote Similarity	0.6654	NPC477549
Remote Similarity	0.6653	NPC232727
Remote Similarity	0.6643	NPC478006
Remote Similarity	0.6641	NPC148183
Remote Similarity	0.6641	NPC152768
Remote Similarity	0.664	NPC285558
Remote Similarity	0.663	NPC285343
Remote Similarity	0.663	NPC477796
Remote Similarity	0.663	NPC477806
Remote Similarity	0.663	NPC477795
Remote Similarity	0.663	NPC28945
Remote Similarity	0.663	NPC477805
Remote Similarity	0.6628	NPC168209
Remote Similarity	0.6628	NPC48317
Remote Similarity	0.6618	NPC161801
Remote Similarity	0.6617	NPC39370
Remote Similarity	0.6617	NPC253675
Remote Similarity	0.6604	NPC473186
Remote Similarity	0.6596	NPC478010
Remote Similarity	0.6591	NPC322482
Remote Similarity	0.659	NPC303658
Remote Similarity	0.6588	NPC243850
Remote Similarity	0.658	NPC220852
Remote Similarity	0.6578	NPC17305
Remote Similarity	0.656	NPC267928
Remote Similarity	0.6553	NPC175150
Remote Similarity	0.6553	NPC243633
Remote Similarity	0.6545	NPC81939
Remote Similarity	0.6544	NPC474183
Remote Similarity	0.6543	NPC207686
Remote Similarity	0.654	NPC478011
Remote Similarity	0.6534	NPC270515
Remote Similarity	0.6531	NPC470017
Remote Similarity	0.653	NPC326363
Remote Similarity	0.6522	NPC475666
Remote Similarity	0.652	NPC477861
Remote Similarity	0.6519	NPC180504
Remote Similarity	0.6519	NPC172222
Remote Similarity	0.6517	NPC314176
Remote Similarity	0.6513	NPC170114
Remote Similarity	0.6509	NPC142385
Remote Similarity	0.6509	NPC316756
Remote Similarity	0.6507	NPC470022
Remote Similarity	0.6507	NPC184225
Remote Similarity	0.6507	NPC472061
Remote Similarity	0.65	NPC471080
Remote Similarity	0.65	NPC469592
Remote Similarity	0.65	NPC236668
Remote Similarity	0.6494	NPC325976
Remote Similarity	0.6491	NPC132385
Remote Similarity	0.6489	NPC267811
Remote Similarity	0.6489	NPC27041
Remote Similarity	0.6487	NPC137353
Remote Similarity	0.6484	NPC470164
Remote Similarity	0.6484	NPC323345
Remote Similarity	0.6483	NPC471303
Remote Similarity	0.6482	NPC19872
Remote Similarity	0.6481	NPC49547
Remote Similarity	0.6475	NPC146976
Remote Similarity	0.6475	NPC470549
Remote Similarity	0.6473	NPC469589
Remote Similarity	0.6473	NPC39092
Remote Similarity	0.6471	NPC53144
Remote Similarity	0.6464	NPC469594
Remote Similarity	0.6464	NPC264285
Remote Similarity	0.6463	NPC196449
Remote Similarity	0.6463	NPC314222
Remote Similarity	0.6462	NPC118940
Remote Similarity	0.6452	NPC165964
Remote Similarity	0.6451	NPC45048
Remote Similarity	0.6448	NPC470020
Remote Similarity	0.6447	NPC15801
Remote Similarity	0.6437	NPC234078
Remote Similarity	0.6437	NPC221100
Remote Similarity	0.6437	NPC282247
Remote Similarity	0.6434	NPC116555
Remote Similarity	0.6434	NPC182222
Remote Similarity	0.6429	NPC16352
Remote Similarity	0.6426	NPC478012
Remote Similarity	0.6426	NPC208522
Remote Similarity	0.6426	NPC12100
Remote Similarity	0.642	NPC472064
Remote Similarity	0.6418	NPC24370
Remote Similarity	0.6418	NPC319232
Remote Similarity	0.6418	NPC470018
Remote Similarity	0.6417	NPC121772
Remote Similarity	0.6416	NPC279589
Remote Similarity	0.6413	NPC72905
Remote Similarity	0.6411	NPC472289
Remote Similarity	0.6411	NPC315634
Remote Similarity	0.6411	NPC88923
Remote Similarity	0.6411	NPC314056
Remote Similarity	0.6411	NPC100734
Remote Similarity	0.641	NPC473187
Remote Similarity	0.6409	NPC472070
Remote Similarity	0.6406	NPC200836
Remote Similarity	0.6405	NPC315499
Remote Similarity	0.6398	NPC26679
Remote Similarity	0.6398	NPC472098
Remote Similarity	0.6394	NPC74575
Remote Similarity	0.6394	NPC110151
Remote Similarity	0.6391	NPC310118
Remote Similarity	0.6391	NPC198503
Remote Similarity	0.6388	NPC177996
Remote Similarity	0.6388	NPC147983
Remote Similarity	0.6384	NPC475253
Remote Similarity	0.6383	NPC244543
Remote Similarity	0.6377	NPC298436
Remote Similarity	0.6377	NPC17565
Remote Similarity	0.6375	NPC198673
Remote Similarity	0.6374	NPC208898
Remote Similarity	0.6374	NPC476287
Remote Similarity	0.637	NPC67401

Drug Structure

NPD7198 OpenBabel08211711362D 45 50 0 0 0 0 0 0 0 0999 V2000 -4.3442 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -4.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -5.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9670 -1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8331 -2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9670 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5651 -5.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2972 -5.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4311 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5651 -6.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2972 -6.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5651 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -4.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8331 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 -4.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -4.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 0.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -5.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -2.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -2.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 N 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 -12.4311 -4.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -2.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -0.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4311 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6991 -3.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -5.0314 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 -2.8963 0.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -0.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 -1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 39 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 29 1 0 0 0 0 20 32 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 37 1 0 0 0 0 25 31 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 34 2 0 0 0 0 27 30 1 0 0 0 0 27 35 2 0 0 0 0 28 33 2 0 0 0 0 28 37 1 0 0 0 0 29 32 1 0 0 0 0 29 38 2 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 32 45 1 0 0 0 0 34 42 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018022
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16095342
ChEBI
CAS Number

Drug Properties

Molecular Weight	570.23
ALogP	-1.5524
MLogP	3.22
XLogP	3.16
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	155.68
RO5 Violation	1