NPASS drugs

Drug Information

Drug ID:	NPD4778
Drug Name:
Molecular Formula:	C21H32N4
Canonical SMILES:	CCCc1cc(=NCC(N(CC)CC)(C)C)[nH]nc1c1ccccc1
Standard InCHI:	InChI=1S/C21H32N4/c1-6-12-18-15-19(22-16-21(4,5)25(7-2)8-3)23-24-20(18)17-13-10-9-11-14-17/h9-11,13-15H,6-8,12,16H2,1-5H3,(H,22,23)
Standard InCHIKey:	UPNNBTDQWUFTGV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4778

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	392
0.1-0.2	2939
0.2-0.3	12034
0.3-0.4	12218
0.4-0.5	2723
0.5-0.6	531
0.6-0.7	53
0.7-0.8	0
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
Remote Similarity	0.6972	NPC7067
Remote Similarity	0.6639	NPC77294
Remote Similarity	0.656	NPC313449
Remote Similarity	0.6545	NPC476160
Remote Similarity	0.6518	NPC469330
Remote Similarity	0.6476	NPC231986
Remote Similarity	0.6441	NPC275467
Remote Similarity	0.6429	NPC192209
Remote Similarity	0.6404	NPC471319
Remote Similarity	0.6404	NPC471320
Remote Similarity	0.6355	NPC119677
Remote Similarity	0.6296	NPC133162
Remote Similarity	0.6262	NPC14326
Remote Similarity	0.624	NPC296163
Remote Similarity	0.623	NPC164802
Remote Similarity	0.6198	NPC473498
Remote Similarity	0.6174	NPC303045
Remote Similarity	0.6174	NPC161972
Remote Similarity	0.6154	NPC139658
Remote Similarity	0.6147	NPC169016
Remote Similarity	0.6142	NPC288232
Remote Similarity	0.6126	NPC473031
Remote Similarity	0.6121	NPC25565
Remote Similarity	0.6117	NPC112609
Remote Similarity	0.6117	NPC113000
Remote Similarity	0.6117	NPC122327
Remote Similarity	0.6111	NPC314141
Remote Similarity	0.6111	NPC187036
Remote Similarity	0.6106	NPC159178
Remote Similarity	0.6106	NPC141139
Remote Similarity	0.6106	NPC209764
Remote Similarity	0.6106	NPC74936
Remote Similarity	0.6106	NPC78041
Remote Similarity	0.6106	NPC121872
Remote Similarity	0.6106	NPC471307
Remote Similarity	0.6095	NPC290638
Remote Similarity	0.6095	NPC325662
Remote Similarity	0.6095	NPC98269
Remote Similarity	0.6091	NPC3210
Remote Similarity	0.6087	NPC322040
Remote Similarity	0.6068	NPC311242
Remote Similarity	0.6068	NPC475439
Remote Similarity	0.6068	NPC473501
Remote Similarity	0.6068	NPC472258
Remote Similarity	0.6058	NPC276699
Remote Similarity	0.6053	NPC226438
Remote Similarity	0.6053	NPC470926
Remote Similarity	0.6048	NPC470127
Remote Similarity	0.6036	NPC203076
Remote Similarity	0.6034	NPC329430
Remote Similarity	0.6034	NPC108339
Remote Similarity	0.6018	NPC470877
Remote Similarity	0.6	NPC271642
Remote Similarity	0.5985	NPC9856
Remote Similarity	0.5985	NPC71684
Remote Similarity	0.598	NPC229235
Remote Similarity	0.5969	NPC470544
Remote Similarity	0.5965	NPC172128
Remote Similarity	0.5948	NPC471309
Remote Similarity	0.5938	NPC33742
Remote Similarity	0.5929	NPC12429
Remote Similarity	0.5923	NPC470545
Remote Similarity	0.5912	NPC313722
Remote Similarity	0.5909	NPC104070
Remote Similarity	0.5905	NPC98976
Remote Similarity	0.5902	NPC469974
Remote Similarity	0.5899	NPC325479
Remote Similarity	0.5893	NPC258046
Remote Similarity	0.5888	NPC12857
Remote Similarity	0.5878	NPC470546
Remote Similarity	0.5865	NPC244738
Remote Similarity	0.5854	NPC143516
Remote Similarity	0.5846	NPC239357
Remote Similarity	0.5841	NPC471638
Remote Similarity	0.5816	NPC210849
Remote Similarity	0.5809	NPC101719
Remote Similarity	0.5806	NPC474804
Remote Similarity	0.5806	NPC130898
Remote Similarity	0.5806	NPC474973
Remote Similarity	0.5806	NPC45033
Remote Similarity	0.5804	NPC132636
Remote Similarity	0.5798	NPC33168
Remote Similarity	0.5789	NPC262393
Remote Similarity	0.5785	NPC474582
Remote Similarity	0.5781	NPC474584
Remote Similarity	0.5776	NPC245259
Remote Similarity	0.5772	NPC194390
Remote Similarity	0.5772	NPC113326
Remote Similarity	0.5772	NPC88267
Remote Similarity	0.5772	NPC224610
Remote Similarity	0.5769	NPC121708
Remote Similarity	0.5769	NPC125144
Remote Similarity	0.5766	NPC477937
Remote Similarity	0.5763	NPC58674
Remote Similarity	0.5758	NPC264580
Remote Similarity	0.5758	NPC220698
Remote Similarity	0.5735	NPC22746
Remote Similarity	0.5735	NPC222466
Remote Similarity	0.5726	NPC474695
Remote Similarity	0.5725	NPC315276
Remote Similarity	0.5725	NPC285926
Remote Similarity	0.5725	NPC14672
Remote Similarity	0.5714	NPC317400
Remote Similarity	0.5714	NPC302790
Remote Similarity	0.5702	NPC60408
Remote Similarity	0.569	NPC316108
Remote Similarity	0.5683	NPC111428
Remote Similarity	0.568	NPC471447
Remote Similarity	0.568	NPC327481
Remote Similarity	0.5674	NPC53044
Remote Similarity	0.5673	NPC219246
Remote Similarity	0.5672	NPC476990
Remote Similarity	0.5672	NPC200964
Remote Similarity	0.566	NPC299134
Remote Similarity	0.5656	NPC469457
Remote Similarity	0.5649	NPC317031
Remote Similarity	0.5636	NPC192623
Remote Similarity	0.563	NPC273830
Remote Similarity	0.563	NPC202521
Remote Similarity	0.5625	NPC319579
Remote Similarity	0.5625	NPC198988
Remote Similarity	0.5615	NPC35850
Remote Similarity	0.5615	NPC276949
Remote Similarity	0.5612	NPC476950
Remote Similarity	0.561	NPC239854
Remote Similarity	0.56	NPC22786
Remote Similarity	0.56	NPC473418

Drug Structure

NPD4778 OpenBabel08211705272D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1.7321 -1.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -0.8660 -1.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 3 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012152
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57348184
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.26
ALogP	0.5091
MLogP	3.33
XLogP	6.426
HDA	4
HBD	1
Rotatable Bonds	13
TPSA	39.99
RO5 Violation	1