NPASS drugs

Drug Information

Drug ID:	NPD6594
Drug Name:	CGP-48369
Molecular Formula:	C26H30N6O
Canonical SMILES:	CCCCc1nc(CCCC)nc(c1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)O
Standard InCHI:	InChI=1S/C26H30N6O/c1-3-5-11-23-22(26(33)28-24(27-23)12-6-4-2)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)25-29-31-32-30-25/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,27,28,33)(H,29,30,31,32)
Standard InCHIKey:	UKEZYWUWLICNPR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6594

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	493
0.1-0.2	3227
0.2-0.3	9605
0.3-0.4	11957
0.4-0.5	3791
0.5-0.6	1663
0.6-0.7	139
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	0.8122	NPC208060
Intermediate Similarity	0.8054	NPC477891
Intermediate Similarity	0.7967	NPC476686
Intermediate Similarity	0.7967	NPC105758
Intermediate Similarity	0.7967	NPC476688
Intermediate Similarity	0.7956	NPC278874
Intermediate Similarity	0.7861	NPC144114
Intermediate Similarity	0.7842	NPC254762
Intermediate Similarity	0.7637	NPC224632
Intermediate Similarity	0.7433	NPC164664
Intermediate Similarity	0.7393	NPC48317
Intermediate Similarity	0.7347	NPC230805
Intermediate Similarity	0.7347	NPC472289
Intermediate Similarity	0.7256	NPC130570
Intermediate Similarity	0.7109	NPC471603
Remote Similarity	0.6859	NPC159319
Remote Similarity	0.6852	NPC62995
Remote Similarity	0.6821	NPC471294
Remote Similarity	0.6806	NPC47298
Remote Similarity	0.6806	NPC315214
Remote Similarity	0.6802	NPC2497
Remote Similarity	0.6771	NPC32028
Remote Similarity	0.6752	NPC51854
Remote Similarity	0.6715	NPC472193
Remote Similarity	0.6709	NPC9729
Remote Similarity	0.6684	NPC97367
Remote Similarity	0.665	NPC259545
Remote Similarity	0.6616	NPC317054
Remote Similarity	0.6606	NPC250178
Remote Similarity	0.6578	NPC103687
Remote Similarity	0.6578	NPC132631
Remote Similarity	0.6548	NPC126481
Remote Similarity	0.6541	NPC60553
Remote Similarity	0.654	NPC472031
Remote Similarity	0.654	NPC472067
Remote Similarity	0.654	NPC472066
Remote Similarity	0.6522	NPC280853
Remote Similarity	0.6517	NPC232340
Remote Similarity	0.6505	NPC128751
Remote Similarity	0.649	NPC280964
Remote Similarity	0.649	NPC141915
Remote Similarity	0.649	NPC114335
Remote Similarity	0.6486	NPC285016
Remote Similarity	0.6486	NPC245657
Remote Similarity	0.6482	NPC474409
Remote Similarity	0.6473	NPC106833
Remote Similarity	0.6473	NPC469497
Remote Similarity	0.6471	NPC190007
Remote Similarity	0.6467	NPC471596
Remote Similarity	0.6439	NPC94943
Remote Similarity	0.6429	NPC280638
Remote Similarity	0.6411	NPC324149
Remote Similarity	0.6392	NPC26850
Remote Similarity	0.6391	NPC160666
Remote Similarity	0.6383	NPC471598
Remote Similarity	0.6381	NPC329541
Remote Similarity	0.6376	NPC315822
Remote Similarity	0.6356	NPC39092
Remote Similarity	0.6355	NPC72980
Remote Similarity	0.6346	NPC246700
Remote Similarity	0.6341	NPC212535
Remote Similarity	0.6341	NPC133306
Remote Similarity	0.6332	NPC44161
Remote Similarity	0.633	NPC243850
Remote Similarity	0.6318	NPC472068
Remote Similarity	0.6316	NPC161292
Remote Similarity	0.6313	NPC475070
Remote Similarity	0.6305	NPC283152
Remote Similarity	0.6294	NPC124542
Remote Similarity	0.6294	NPC59779
Remote Similarity	0.6294	NPC471177
Remote Similarity	0.6291	NPC153042
Remote Similarity	0.629	NPC242923
Remote Similarity	0.629	NPC471594
Remote Similarity	0.6283	NPC114209
Remote Similarity	0.6277	NPC116622
Remote Similarity	0.6276	NPC84508
Remote Similarity	0.6275	NPC88363
Remote Similarity	0.6267	NPC223427
Remote Similarity	0.6263	NPC473057
Remote Similarity	0.6256	NPC288943
Remote Similarity	0.6256	NPC477889
Remote Similarity	0.6245	NPC63109
Remote Similarity	0.6244	NPC242209
Remote Similarity	0.6237	NPC26872
Remote Similarity	0.6231	NPC471178
Remote Similarity	0.6218	NPC171393
Remote Similarity	0.6218	NPC295452
Remote Similarity	0.6215	NPC474188
Remote Similarity	0.6205	NPC120070
Remote Similarity	0.6202	NPC476319
Remote Similarity	0.619	NPC183805
Remote Similarity	0.6188	NPC294620
Remote Similarity	0.6186	NPC153769
Remote Similarity	0.6166	NPC288445
Remote Similarity	0.6164	NPC164374
Remote Similarity	0.6164	NPC470500
Remote Similarity	0.6164	NPC137929
Remote Similarity	0.616	NPC30540
Remote Similarity	0.6154	NPC470931
Remote Similarity	0.615	NPC45850
Remote Similarity	0.614	NPC243834
Remote Similarity	0.614	NPC208751
Remote Similarity	0.614	NPC70956
Remote Similarity	0.6131	NPC177404
Remote Similarity	0.6129	NPC249040
Remote Similarity	0.6119	NPC469440
Remote Similarity	0.6108	NPC158129
Remote Similarity	0.6106	NPC183407
Remote Similarity	0.6103	NPC99666
Remote Similarity	0.6101	NPC469308
Remote Similarity	0.6099	NPC5145
Remote Similarity	0.6095	NPC314573
Remote Similarity	0.6091	NPC141353
Remote Similarity	0.6087	NPC220851
Remote Similarity	0.6078	NPC214980
Remote Similarity	0.6073	NPC475112
Remote Similarity	0.6073	NPC291535
Remote Similarity	0.6073	NPC475085
Remote Similarity	0.6066	NPC206186
Remote Similarity	0.6063	NPC304183
Remote Similarity	0.6054	NPC476116
Remote Similarity	0.6052	NPC187145
Remote Similarity	0.6049	NPC329688
Remote Similarity	0.6049	NPC189812
Remote Similarity	0.6047	NPC195314
Remote Similarity	0.6042	NPC242556
Remote Similarity	0.6041	NPC476219
Remote Similarity	0.6036	NPC193777
Remote Similarity	0.6029	NPC19679
Remote Similarity	0.6026	NPC213530
Remote Similarity	0.6026	NPC193267
Remote Similarity	0.602	NPC472587
Remote Similarity	0.602	NPC476118
Remote Similarity	0.6019	NPC204385
Remote Similarity	0.6019	NPC171171
Remote Similarity	0.6018	NPC285558
Remote Similarity	0.6011	NPC278451
Remote Similarity	0.601	NPC478032
Remote Similarity	0.6009	NPC477111
Remote Similarity	0.6009	NPC476167
Remote Similarity	0.6009	NPC3715
Remote Similarity	0.6009	NPC304926
Remote Similarity	0.6009	NPC476041
Remote Similarity	0.6009	NPC471593
Remote Similarity	0.6	NPC62069
Remote Similarity	0.6	NPC115595
Remote Similarity	0.6	NPC320394
Remote Similarity	0.6	NPC208284
Remote Similarity	0.6	NPC204717
Remote Similarity	0.6	NPC187951
Remote Similarity	0.6	NPC313791
Remote Similarity	0.6	NPC131718
Remote Similarity	0.6	NPC37548
Remote Similarity	0.5991	NPC66083
Remote Similarity	0.5991	NPC77555
Remote Similarity	0.5991	NPC46580
Remote Similarity	0.5983	NPC470126
Remote Similarity	0.5982	NPC329747
Remote Similarity	0.5982	NPC11017
Remote Similarity	0.5981	NPC314394
Remote Similarity	0.598	NPC477888
Remote Similarity	0.598	NPC129721
Remote Similarity	0.5974	NPC473317
Remote Similarity	0.5973	NPC53144
Remote Similarity	0.5973	NPC200836
Remote Similarity	0.5973	NPC48353
Remote Similarity	0.5972	NPC314002
Remote Similarity	0.5971	NPC303225
Remote Similarity	0.5971	NPC312872
Remote Similarity	0.5969	NPC284635
Remote Similarity	0.5966	NPC208898
Remote Similarity	0.5966	NPC471615
Remote Similarity	0.5965	NPC330009
Remote Similarity	0.5963	NPC192315
Remote Similarity	0.5962	NPC472168
Remote Similarity	0.5961	NPC49217
Remote Similarity	0.596	NPC476297
Remote Similarity	0.596	NPC207726
Remote Similarity	0.5957	NPC253580
Remote Similarity	0.5956	NPC75999
Remote Similarity	0.5955	NPC267423
Remote Similarity	0.5952	NPC220765
Remote Similarity	0.5952	NPC48938
Remote Similarity	0.595	NPC92796
Remote Similarity	0.595	NPC135141
Remote Similarity	0.5948	NPC162748
Remote Similarity	0.5947	NPC282247
Remote Similarity	0.5945	NPC205403
Remote Similarity	0.5943	NPC61350
Remote Similarity	0.5942	NPC134586
Remote Similarity	0.5942	NPC56618
Remote Similarity	0.594	NPC202503
Remote Similarity	0.5939	NPC469975
Remote Similarity	0.5938	NPC476465
Remote Similarity	0.5938	NPC475910
Remote Similarity	0.5936	NPC287437
Remote Similarity	0.5936	NPC18487
Remote Similarity	0.5933	NPC271792
Remote Similarity	0.5933	NPC198339

Drug Structure

NPD6594 OpenBabel08211710072D 35 38 0 0 0 0 0 0 0 0999 V2000 -1.8814 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -2.7475 4.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 5.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 33 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004149
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	442.25
ALogP	-1.5063
MLogP	3.55
XLogP	9.954
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	100.47
RO5 Violation	1