NPASS drugs

Drug Information

Drug ID:	NPD1730
Drug Name:	AIT-034
Molecular Formula:	C15H20N6O3
Canonical SMILES:	OC(=NCCCN1CCCC1=O)CCn1cnc2c1ncnc2O
Standard InCHI:	InChI=1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)
Standard InCHIKey:	FBVDVFULNXWYRF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1730

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	592
0.1-0.2	24374
0.2-0.3	3217
0.3-0.4	2120
0.4-0.5	396
0.5-0.6	101
0.6-0.7	75
0.7-0.8	13
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	0.8433	NPC248007
Intermediate Similarity	0.8209	NPC139776
Intermediate Similarity	0.7872	NPC287876
Intermediate Similarity	0.7857	NPC52238
Intermediate Similarity	0.7806	NPC311197
Intermediate Similarity	0.7806	NPC54320
Intermediate Similarity	0.7806	NPC313754
Intermediate Similarity	0.7801	NPC14330
Intermediate Similarity	0.7576	NPC164845
Intermediate Similarity	0.7469	NPC261595
Intermediate Similarity	0.7423	NPC321458
Intermediate Similarity	0.7423	NPC324033
Intermediate Similarity	0.7376	NPC5707
Intermediate Similarity	0.7143	NPC246193
Intermediate Similarity	0.7059	NPC317821
Remote Similarity	0.6993	NPC129756
Remote Similarity	0.6943	NPC164665
Remote Similarity	0.6879	NPC107374
Remote Similarity	0.6879	NPC21448
Remote Similarity	0.6879	NPC156461
Remote Similarity	0.6859	NPC229974
Remote Similarity	0.6839	NPC161659
Remote Similarity	0.6839	NPC209525
Remote Similarity	0.6838	NPC476564
Remote Similarity	0.6835	NPC189068
Remote Similarity	0.6792	NPC219313
Remote Similarity	0.6792	NPC269827
Remote Similarity	0.6792	NPC309832
Remote Similarity	0.6788	NPC119133
Remote Similarity	0.677	NPC150853
Remote Similarity	0.6752	NPC314152
Remote Similarity	0.6735	NPC109322
Remote Similarity	0.671	NPC33996
Remote Similarity	0.6708	NPC136349
Remote Similarity	0.6689	NPC180493
Remote Similarity	0.6689	NPC104011
Remote Similarity	0.6687	NPC328479
Remote Similarity	0.6687	NPC207633
Remote Similarity	0.6686	NPC324484
Remote Similarity	0.6647	NPC325906
Remote Similarity	0.6642	NPC10466
Remote Similarity	0.6626	NPC211025
Remote Similarity	0.6626	NPC185991
Remote Similarity	0.6626	NPC85689
Remote Similarity	0.6618	NPC174114
Remote Similarity	0.6618	NPC87981
Remote Similarity	0.6606	NPC174802
Remote Similarity	0.6601	NPC57279
Remote Similarity	0.6596	NPC4837
Remote Similarity	0.6596	NPC312187
Remote Similarity	0.6585	NPC321814
Remote Similarity	0.6585	NPC472816
Remote Similarity	0.657	NPC290959
Remote Similarity	0.6545	NPC212551
Remote Similarity	0.6545	NPC130586
Remote Similarity	0.6545	NPC164952
Remote Similarity	0.6545	NPC302778
Remote Similarity	0.6543	NPC121222
Remote Similarity	0.6527	NPC226245
Remote Similarity	0.6527	NPC239737
Remote Similarity	0.6524	NPC161224
Remote Similarity	0.6488	NPC195140
Remote Similarity	0.6467	NPC224076
Remote Similarity	0.6429	NPC316618
Remote Similarity	0.6389	NPC303899
Remote Similarity	0.6389	NPC256849
Remote Similarity	0.6337	NPC323091
Remote Similarity	0.6331	NPC476561
Remote Similarity	0.6331	NPC93365
Remote Similarity	0.6276	NPC41958
Remote Similarity	0.625	NPC47936
Remote Similarity	0.6241	NPC18335
Remote Similarity	0.6201	NPC189261
Remote Similarity	0.6175	NPC24589
Remote Similarity	0.6145	NPC326529
Remote Similarity	0.6111	NPC319100
Remote Similarity	0.6111	NPC324198
Remote Similarity	0.6111	NPC75131
Remote Similarity	0.6107	NPC68938
Remote Similarity	0.6107	NPC240084
Remote Similarity	0.6102	NPC326082
Remote Similarity	0.6095	NPC321052
Remote Similarity	0.6075	NPC282458
Remote Similarity	0.6075	NPC78941
Remote Similarity	0.6026	NPC327579
Remote Similarity	0.6014	NPC313547
Remote Similarity	0.6014	NPC476562
Remote Similarity	0.6014	NPC476099
Remote Similarity	0.6	NPC27699
Remote Similarity	0.6	NPC262926
Remote Similarity	0.5988	NPC472833
Remote Similarity	0.5986	NPC75844
Remote Similarity	0.5972	NPC163105
Remote Similarity	0.5964	NPC89139
Remote Similarity	0.5963	NPC320818
Remote Similarity	0.5963	NPC61198
Remote Similarity	0.5957	NPC293163
Remote Similarity	0.5944	NPC59314
Remote Similarity	0.5943	NPC321393
Remote Similarity	0.593	NPC472834
Remote Similarity	0.5921	NPC252603
Remote Similarity	0.5901	NPC321929
Remote Similarity	0.5886	NPC472832
Remote Similarity	0.5886	NPC18308
Remote Similarity	0.5875	NPC324009
Remote Similarity	0.5855	NPC158847
Remote Similarity	0.5854	NPC296437
Remote Similarity	0.5843	NPC315642
Remote Similarity	0.5843	NPC74306
Remote Similarity	0.5839	NPC319221
Remote Similarity	0.5818	NPC470266
Remote Similarity	0.5818	NPC76544
Remote Similarity	0.5818	NPC226184
Remote Similarity	0.5818	NPC167285
Remote Similarity	0.5811	NPC329046
Remote Similarity	0.5808	NPC157821
Remote Similarity	0.5808	NPC217656
Remote Similarity	0.5793	NPC30326
Remote Similarity	0.5792	NPC313897
Remote Similarity	0.5789	NPC189314
Remote Similarity	0.5789	NPC278549
Remote Similarity	0.5787	NPC276373
Remote Similarity	0.5783	NPC186619
Remote Similarity	0.5774	NPC274384
Remote Similarity	0.5774	NPC317746
Remote Similarity	0.5774	NPC89147
Remote Similarity	0.5762	NPC148385
Remote Similarity	0.5758	NPC5802
Remote Similarity	0.5749	NPC476433
Remote Similarity	0.5749	NPC476528
Remote Similarity	0.574	NPC232408
Remote Similarity	0.574	NPC64705
Remote Similarity	0.574	NPC197068
Remote Similarity	0.5714	NPC476013
Remote Similarity	0.5714	NPC476522
Remote Similarity	0.5714	NPC211820
Remote Similarity	0.5714	NPC474986
Remote Similarity	0.5714	NPC251233
Remote Similarity	0.5714	NPC318590
Remote Similarity	0.5714	NPC476520
Remote Similarity	0.5706	NPC476408
Remote Similarity	0.5698	NPC326694
Remote Similarity	0.568	NPC177169
Remote Similarity	0.568	NPC476521
Remote Similarity	0.5673	NPC244700
Remote Similarity	0.5658	NPC63433
Remote Similarity	0.5657	NPC60537
Remote Similarity	0.5654	NPC313514

Drug Structure

NPD1730 OpenBabel08211701082D 26 28 0 0 0 0 0 0 0 0999 V2000 7.2648 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5738 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 2.2601 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 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 1.0885 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 1.7321 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 5.2574 3.6270 0.0000 N 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2648 1.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 4.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 1.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 3.9543 0.0000 H 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 3 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 16 2 3 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 23 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007310
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.16
ALogP	-1.8477
MLogP	2.12
XLogP	-0.632
HDA	8
HBD	2
Rotatable Bonds	9
TPSA	116.73
RO5 Violation	0