NPASS drugs

Drug Information

Drug ID:	NPD2483
Drug Name:	CGP-40215A
Molecular Formula:	C17H19N9
Canonical SMILES:	N=C(N/N=C/c1cccc(c1)C(=N)N)N/N=C/c1cccc(c1)C(=N)N
Standard InCHI:	InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/b23-9+,24-10+
Standard InCHIKey:	NSHBIZYDZBQOQB-WDBPGAOMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2483

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	413
0.1-0.2	3800
0.2-0.3	10947
0.3-0.4	12535
0.4-0.5	2767
0.5-0.6	376
0.6-0.7	50
0.7-0.8	2
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	0.71	NPC119677
Intermediate Similarity	0.7075	NPC469330
Remote Similarity	0.6737	NPC219246
Remote Similarity	0.6699	NPC169016
Remote Similarity	0.6697	NPC108339
Remote Similarity	0.65	NPC325662
Remote Similarity	0.65	NPC98269
Remote Similarity	0.6455	NPC322040
Remote Similarity	0.6436	NPC12857
Remote Similarity	0.6415	NPC203076
Remote Similarity	0.64	NPC271642
Remote Similarity	0.6396	NPC329430
Remote Similarity	0.6392	NPC229235
Remote Similarity	0.6364	NPC299134
Remote Similarity	0.6355	NPC473031
Remote Similarity	0.6355	NPC60408
Remote Similarity	0.6339	NPC471320
Remote Similarity	0.6339	NPC471319
Remote Similarity	0.6327	NPC125144
Remote Similarity	0.6327	NPC121708
Remote Similarity	0.63	NPC276699
Remote Similarity	0.63	NPC98976
Remote Similarity	0.6273	NPC470926
Remote Similarity	0.6239	NPC470877
Remote Similarity	0.62	NPC112609
Remote Similarity	0.62	NPC122327
Remote Similarity	0.62	NPC113000
Remote Similarity	0.6182	NPC141139
Remote Similarity	0.6182	NPC74936
Remote Similarity	0.6182	NPC159178
Remote Similarity	0.6182	NPC78041
Remote Similarity	0.6182	NPC191444
Remote Similarity	0.6182	NPC121872
Remote Similarity	0.6182	NPC471307
Remote Similarity	0.6182	NPC209764
Remote Similarity	0.6176	NPC290638
Remote Similarity	0.6161	NPC7067
Remote Similarity	0.6111	NPC313449
Remote Similarity	0.6111	NPC258046
Remote Similarity	0.61	NPC244738
Remote Similarity	0.6091	NPC176858
Remote Similarity	0.608	NPC317031
Remote Similarity	0.6078	NPC139658
Remote Similarity	0.6075	NPC133162
Remote Similarity	0.6068	NPC239854
Remote Similarity	0.6036	NPC172128
Remote Similarity	0.6033	NPC302790
Remote Similarity	0.6018	NPC471309
Remote Similarity	0.6	NPC111233
Remote Similarity	0.6	NPC33168
Remote Similarity	0.6	NPC22786
Remote Similarity	0.6	NPC311242
Remote Similarity	0.5981	NPC104070
Remote Similarity	0.592	NPC187036
Remote Similarity	0.5909	NPC471638
Remote Similarity	0.5895	NPC246588
Remote Similarity	0.5856	NPC12429
Remote Similarity	0.5851	NPC36357
Remote Similarity	0.5851	NPC114327
Remote Similarity	0.5827	NPC288232
Remote Similarity	0.58	NPC213570
Remote Similarity	0.58	NPC246822
Remote Similarity	0.58	NPC139416
Remote Similarity	0.5798	NPC291610
Remote Similarity	0.5797	NPC101165
Remote Similarity	0.5794	NPC314141
Remote Similarity	0.5794	NPC231986
Remote Similarity	0.5789	NPC147062
Remote Similarity	0.5789	NPC108800
Remote Similarity	0.5785	NPC474695
Remote Similarity	0.5785	NPC211551
Remote Similarity	0.5784	NPC54269
Remote Similarity	0.5776	NPC25565
Remote Similarity	0.5773	NPC113670
Remote Similarity	0.5772	NPC164802
Remote Similarity	0.5746	NPC52764
Remote Similarity	0.5743	NPC251490
Remote Similarity	0.5741	NPC14326
Remote Similarity	0.5736	NPC192209
Remote Similarity	0.5729	NPC210849
Remote Similarity	0.5729	NPC150196
Remote Similarity	0.5726	NPC475439
Remote Similarity	0.5726	NPC473501
Remote Similarity	0.5714	NPC32312
Remote Similarity	0.5714	NPC30445
Remote Similarity	0.5702	NPC245259
Remote Similarity	0.5702	NPC226438
Remote Similarity	0.569	NPC303045
Remote Similarity	0.569	NPC161972
Remote Similarity	0.5686	NPC135433
Remote Similarity	0.5686	NPC1008
Remote Similarity	0.5686	NPC280135
Remote Similarity	0.5686	NPC87099
Remote Similarity	0.5686	NPC39799
Remote Similarity	0.5686	NPC158028
Remote Similarity	0.5686	NPC193578
Remote Similarity	0.5686	NPC226999
Remote Similarity	0.5684	NPC64270
Remote Similarity	0.5682	NPC273830
Remote Similarity	0.568	NPC319579
Remote Similarity	0.567	NPC200745
Remote Similarity	0.5669	NPC296163
Remote Similarity	0.5631	NPC1901
Remote Similarity	0.5625	NPC262295
Remote Similarity	0.562	NPC202613
Remote Similarity	0.562	NPC471317
Remote Similarity	0.562	NPC471310
Remote Similarity	0.5614	NPC92689
Remote Similarity	0.5614	NPC316108
Remote Similarity	0.5612	NPC45756
Remote Similarity	0.561	NPC473498
Remote Similarity	0.5607	NPC159661
Remote Similarity	0.56	NPC267443

Drug Structure

NPD2483 OpenBabel08211702172D 35 36 0 0 0 0 0 0 0 0999 V2000 -8.6603 0.0000 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 -7.7942 -0.5000 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 -8.6603 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 -6.9282 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 -6.0622 -0.5000 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 -6.9282 0.0000 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 -7.7942 1.5000 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 -7.7942 2.5000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 24 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 3 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007375
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.18
ALogP	-1.4911
MLogP	2.34
XLogP	5.97
HDA	9
HBD	7
Rotatable Bonds	10
TPSA	172.37
RO5 Violation	2