NPASS drugs

Drug Information

Drug ID:	NPD2777
Drug Name:
Molecular Formula:	C18H15N7O
Canonical SMILES:	N=c1[nH]c2n(CCc3ccccc3)ncc2c2n1nc(n2)c1ccco1
Standard InCHI:	InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
Standard InCHIKey:	UTLPKQYUXOEJIL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2777

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	616
0.1-0.2	7240
0.2-0.3	5989
0.3-0.4	12066
0.4-0.5	3517
0.5-0.6	1377
0.6-0.7	84
0.7-0.8	1
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	0.7532	NPC50511
Remote Similarity	0.684	NPC180504
Remote Similarity	0.673	NPC63109
Remote Similarity	0.6718	NPC9729
Remote Similarity	0.6705	NPC74619
Remote Similarity	0.6692	NPC51854
Remote Similarity	0.6667	NPC258048
Remote Similarity	0.6626	NPC48317
Remote Similarity	0.6601	NPC196718
Remote Similarity	0.6535	NPC102593
Remote Similarity	0.652	NPC130570
Remote Similarity	0.6478	NPC267811
Remote Similarity	0.6437	NPC62995
Remote Similarity	0.6431	NPC160666
Remote Similarity	0.6414	NPC216612
Remote Similarity	0.6413	NPC77101
Remote Similarity	0.6381	NPC53534
Remote Similarity	0.6371	NPC235685
Remote Similarity	0.636	NPC152620
Remote Similarity	0.6352	NPC116555
Remote Similarity	0.6346	NPC101350
Remote Similarity	0.6336	NPC295452
Remote Similarity	0.6336	NPC171393
Remote Similarity	0.6333	NPC150447
Remote Similarity	0.6316	NPC471603
Remote Similarity	0.6308	NPC15801
Remote Similarity	0.6302	NPC161801
Remote Similarity	0.6298	NPC148889
Remote Similarity	0.6293	NPC39370
Remote Similarity	0.6284	NPC30540
Remote Similarity	0.6279	NPC473186
Remote Similarity	0.6255	NPC165964
Remote Similarity	0.625	NPC75179
Remote Similarity	0.6245	NPC240384
Remote Similarity	0.624	NPC36405
Remote Similarity	0.624	NPC260434
Remote Similarity	0.6235	NPC471615
Remote Similarity	0.623	NPC250178
Remote Similarity	0.6226	NPC315822
Remote Similarity	0.622	NPC476465
Remote Similarity	0.6202	NPC115595
Remote Similarity	0.6196	NPC122436
Remote Similarity	0.6192	NPC141053
Remote Similarity	0.6178	NPC470323
Remote Similarity	0.6169	NPC208898
Remote Similarity	0.6166	NPC168209
Remote Similarity	0.6154	NPC935
Remote Similarity	0.6154	NPC267078
Remote Similarity	0.6145	NPC242923
Remote Similarity	0.6145	NPC146418
Remote Similarity	0.6134	NPC26543
Remote Similarity	0.6133	NPC322482
Remote Similarity	0.613	NPC474357
Remote Similarity	0.6124	NPC187145
Remote Similarity	0.6122	NPC472061
Remote Similarity	0.6122	NPC475774
Remote Similarity	0.612	NPC118940
Remote Similarity	0.6105	NPC314222
Remote Similarity	0.6105	NPC196449
Remote Similarity	0.61	NPC314954
Remote Similarity	0.6097	NPC91868
Remote Similarity	0.6097	NPC63971
Remote Similarity	0.6096	NPC476287
Remote Similarity	0.6094	NPC243633
Remote Similarity	0.6094	NPC175150
Remote Similarity	0.6073	NPC175602
Remote Similarity	0.6069	NPC329631
Remote Similarity	0.6066	NPC19872
Remote Similarity	0.6063	NPC131885
Remote Similarity	0.6062	NPC257851
Remote Similarity	0.6057	NPC476138
Remote Similarity	0.6057	NPC245816
Remote Similarity	0.6055	NPC17305
Remote Similarity	0.6052	NPC56271
Remote Similarity	0.605	NPC472289
Remote Similarity	0.6032	NPC236668
Remote Similarity	0.6031	NPC469554
Remote Similarity	0.6024	NPC287208
Remote Similarity	0.6023	NPC470018
Remote Similarity	0.6016	NPC187501
Remote Similarity	0.6016	NPC323969
Remote Similarity	0.6008	NPC146976
Remote Similarity	0.6	NPC157931
Remote Similarity	0.6	NPC192712
Remote Similarity	0.6	NPC61038
Remote Similarity	0.5992	NPC26679
Remote Similarity	0.5992	NPC241025
Remote Similarity	0.5977	NPC308906
Remote Similarity	0.5977	NPC288987
Remote Similarity	0.5977	NPC66777
Remote Similarity	0.5977	NPC471762
Remote Similarity	0.597	NPC49547
Remote Similarity	0.597	NPC471004
Remote Similarity	0.5968	NPC472259
Remote Similarity	0.5966	NPC315411
Remote Similarity	0.5959	NPC103361
Remote Similarity	0.5956	NPC472067
Remote Similarity	0.5956	NPC472066
Remote Similarity	0.5956	NPC10904
Remote Similarity	0.5956	NPC472031
Remote Similarity	0.5953	NPC54066
Remote Similarity	0.5952	NPC82370
Remote Similarity	0.595	NPC473821
Remote Similarity	0.5948	NPC142385
Remote Similarity	0.5944	NPC472287
Remote Similarity	0.5944	NPC472286
Remote Similarity	0.5943	NPC267928
Remote Similarity	0.5943	NPC78767
Remote Similarity	0.5943	NPC473814
Remote Similarity	0.5943	NPC74153
Remote Similarity	0.5941	NPC472068
Remote Similarity	0.5939	NPC74575
Remote Similarity	0.5939	NPC107160
Remote Similarity	0.5936	NPC185782
Remote Similarity	0.5932	NPC315062
Remote Similarity	0.5932	NPC267853
Remote Similarity	0.5929	NPC110182
Remote Similarity	0.5926	NPC93390
Remote Similarity	0.5925	NPC182222
Remote Similarity	0.5924	NPC295158
Remote Similarity	0.5923	NPC125597
Remote Similarity	0.5916	NPC194740
Remote Similarity	0.5914	NPC269270
Remote Similarity	0.5914	NPC208084
Remote Similarity	0.5913	NPC123839
Remote Similarity	0.5913	NPC470020
Remote Similarity	0.5909	NPC101543
Remote Similarity	0.5909	NPC244897
Remote Similarity	0.5909	NPC207686
Remote Similarity	0.5906	NPC282247
Remote Similarity	0.5906	NPC207866
Remote Similarity	0.5898	NPC223189
Remote Similarity	0.5898	NPC472285
Remote Similarity	0.5896	NPC471614
Remote Similarity	0.5894	NPC474767
Remote Similarity	0.5891	NPC14686
Remote Similarity	0.5891	NPC225279
Remote Similarity	0.5885	NPC229893
Remote Similarity	0.5885	NPC205372
Remote Similarity	0.5882	NPC50562
Remote Similarity	0.588	NPC477589
Remote Similarity	0.588	NPC477587
Remote Similarity	0.5878	NPC140296
Remote Similarity	0.5871	NPC21461
Remote Similarity	0.5867	NPC78609
Remote Similarity	0.5865	NPC316411
Remote Similarity	0.5861	NPC135950
Remote Similarity	0.5859	NPC67658
Remote Similarity	0.5857	NPC321428
Remote Similarity	0.585	NPC269367
Remote Similarity	0.5847	NPC315499
Remote Similarity	0.5846	NPC210434
Remote Similarity	0.5846	NPC475533
Remote Similarity	0.5843	NPC39500
Remote Similarity	0.584	NPC285558
Remote Similarity	0.584	NPC103687
Remote Similarity	0.584	NPC132631
Remote Similarity	0.5837	NPC27041
Remote Similarity	0.5837	NPC194967
Remote Similarity	0.5836	NPC477590
Remote Similarity	0.5836	NPC477588
Remote Similarity	0.5836	NPC477585
Remote Similarity	0.5836	NPC477586
Remote Similarity	0.5833	NPC266249
Remote Similarity	0.5833	NPC278525
Remote Similarity	0.583	NPC276657
Remote Similarity	0.583	NPC187558
Remote Similarity	0.583	NPC316224
Remote Similarity	0.5824	NPC475315
Remote Similarity	0.5824	NPC324619
Remote Similarity	0.5821	NPC104712
Remote Similarity	0.582	NPC84853
Remote Similarity	0.582	NPC237740
Remote Similarity	0.5817	NPC45190
Remote Similarity	0.5816	NPC315061
Remote Similarity	0.5814	NPC467439
Remote Similarity	0.5811	NPC477112
Remote Similarity	0.5809	NPC148896
Remote Similarity	0.5809	NPC471013
Remote Similarity	0.5809	NPC180668
Remote Similarity	0.5809	NPC208522
Remote Similarity	0.5808	NPC473317
Remote Similarity	0.5806	NPC176538
Remote Similarity	0.5804	NPC474428
Remote Similarity	0.5804	NPC94157
Remote Similarity	0.5798	NPC470799
Remote Similarity	0.5798	NPC8022
Remote Similarity	0.5794	NPC249583
Remote Similarity	0.5794	NPC243850
Remote Similarity	0.5793	NPC72905
Remote Similarity	0.5793	NPC39092
Remote Similarity	0.5789	NPC472284
Remote Similarity	0.5787	NPC167860
Remote Similarity	0.5787	NPC123976
Remote Similarity	0.5785	NPC44354
Remote Similarity	0.5783	NPC232727
Remote Similarity	0.5778	NPC41501
Remote Similarity	0.5777	NPC327592
Remote Similarity	0.5772	NPC316756
Remote Similarity	0.5772	NPC477796

Drug Structure

NPD2777 OpenBabel08211702552D 28 32 0 0 0 0 0 0 0 0999 V2000 6.6968 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 0.3023 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 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 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 0.0000 1.0000 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 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 2.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.3090 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 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	176408
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.13
ALogP	-0.3432
MLogP	2.56
XLogP	4.638
HDA	7
HBD	2
Rotatable Bonds	4
TPSA	97.55
RO5 Violation	0