NPASS drugs

Drug Information

Drug ID:	NPD6634
Drug Name:
Molecular Formula:	C26H33N5O3
Canonical SMILES:	COc1cc(CCc2[nH]nc(c2)N=C(c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)O)cc(c1)OC
Standard InCHI:	InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
Standard InCHIKey:	VRQMAABPASPXMW-HDICACEKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6634

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	417
0.1-0.2	2287
0.2-0.3	10202
0.3-0.4	3563
0.4-0.5	10718
0.5-0.6	3049
0.6-0.7	643
0.7-0.8	11
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	0.721	NPC180504
Intermediate Similarity	0.7202	NPC223427
Intermediate Similarity	0.7193	NPC280272
Intermediate Similarity	0.7143	NPC329793
Intermediate Similarity	0.7116	NPC472193
Intermediate Similarity	0.7072	NPC475910
Intermediate Similarity	0.7067	NPC478074
Intermediate Similarity	0.7064	NPC329747
Intermediate Similarity	0.7059	NPC472111
Intermediate Similarity	0.7018	NPC469594
Intermediate Similarity	0.7009	NPC471304
Remote Similarity	0.6996	NPC476465
Remote Similarity	0.6991	NPC471080
Remote Similarity	0.6991	NPC469592
Remote Similarity	0.6927	NPC243834
Remote Similarity	0.6927	NPC70956
Remote Similarity	0.6909	NPC249040
Remote Similarity	0.6889	NPC476116
Remote Similarity	0.6883	NPC132642
Remote Similarity	0.6881	NPC194967
Remote Similarity	0.6878	NPC474192
Remote Similarity	0.6878	NPC475720
Remote Similarity	0.6866	NPC307963
Remote Similarity	0.6864	NPC128823
Remote Similarity	0.6861	NPC475070
Remote Similarity	0.684	NPC176127
Remote Similarity	0.6833	NPC176538
Remote Similarity	0.6828	NPC208284
Remote Similarity	0.6805	NPC11408
Remote Similarity	0.6804	NPC251090
Remote Similarity	0.68	NPC193777
Remote Similarity	0.6798	NPC94157
Remote Similarity	0.6797	NPC96321
Remote Similarity	0.6792	NPC295228
Remote Similarity	0.678	NPC157931
Remote Similarity	0.6774	NPC92111
Remote Similarity	0.6771	NPC475112
Remote Similarity	0.6771	NPC475085
Remote Similarity	0.6771	NPC291535
Remote Similarity	0.6769	NPC266931
Remote Similarity	0.6767	NPC193267
Remote Similarity	0.6767	NPC213530
Remote Similarity	0.6749	NPC217554
Remote Similarity	0.674	NPC469589
Remote Similarity	0.6728	NPC76748
Remote Similarity	0.6711	NPC285558
Remote Similarity	0.6711	NPC137929
Remote Similarity	0.6711	NPC164374
Remote Similarity	0.671	NPC8022
Remote Similarity	0.671	NPC470799
Remote Similarity	0.6709	NPC473185
Remote Similarity	0.6709	NPC310118
Remote Similarity	0.6708	NPC475816
Remote Similarity	0.6697	NPC224928
Remote Similarity	0.6697	NPC469390
Remote Similarity	0.6682	NPC131017
Remote Similarity	0.6682	NPC296527
Remote Similarity	0.6682	NPC242928
Remote Similarity	0.6681	NPC474145
Remote Similarity	0.6681	NPC475841
Remote Similarity	0.6681	NPC476106
Remote Similarity	0.6667	NPC280964
Remote Similarity	0.6667	NPC174049
Remote Similarity	0.6667	NPC114335
Remote Similarity	0.6667	NPC162484
Remote Similarity	0.6667	NPC141915
Remote Similarity	0.6667	NPC72211
Remote Similarity	0.6667	NPC469554
Remote Similarity	0.6667	NPC284141
Remote Similarity	0.6667	NPC61350
Remote Similarity	0.6667	NPC469440
Remote Similarity	0.6652	NPC232727
Remote Similarity	0.6652	NPC473041
Remote Similarity	0.6652	NPC26679
Remote Similarity	0.6652	NPC48353
Remote Similarity	0.6651	NPC84478
Remote Similarity	0.6651	NPC62069
Remote Similarity	0.6651	NPC477888
Remote Similarity	0.6639	NPC473105
Remote Similarity	0.6638	NPC167860
Remote Similarity	0.6638	NPC123976
Remote Similarity	0.6638	NPC183407
Remote Similarity	0.6638	NPC469928
Remote Similarity	0.6625	NPC201508
Remote Similarity	0.6624	NPC21638
Remote Similarity	0.6624	NPC473179
Remote Similarity	0.6622	NPC199277
Remote Similarity	0.6622	NPC135887
Remote Similarity	0.662	NPC88363
Remote Similarity	0.6611	NPC476997
Remote Similarity	0.6611	NPC471762
Remote Similarity	0.661	NPC122463
Remote Similarity	0.6609	NPC305984
Remote Similarity	0.6598	NPC101543
Remote Similarity	0.6596	NPC472099
Remote Similarity	0.6594	NPC185782
Remote Similarity	0.6593	NPC245816
Remote Similarity	0.6593	NPC476138
Remote Similarity	0.6591	NPC99666
Remote Similarity	0.6589	NPC70092
Remote Similarity	0.6583	NPC476996
Remote Similarity	0.6583	NPC476998
Remote Similarity	0.6582	NPC130570
Remote Similarity	0.6581	NPC303658
Remote Similarity	0.6581	NPC473822
Remote Similarity	0.6577	NPC70259
Remote Similarity	0.6575	NPC284685
Remote Similarity	0.6573	NPC283152
Remote Similarity	0.657	NPC96584
Remote Similarity	0.657	NPC255800
Remote Similarity	0.6569	NPC110151
Remote Similarity	0.6567	NPC148183
Remote Similarity	0.6567	NPC152768
Remote Similarity	0.6565	NPC5145
Remote Similarity	0.6564	NPC118832
Remote Similarity	0.6564	NPC329708
Remote Similarity	0.6564	NPC165349
Remote Similarity	0.6564	NPC274291
Remote Similarity	0.6564	NPC264166
Remote Similarity	0.6564	NPC47059
Remote Similarity	0.6561	NPC279401
Remote Similarity	0.6561	NPC79293
Remote Similarity	0.6561	NPC476565
Remote Similarity	0.656	NPC66083
Remote Similarity	0.6557	NPC184225
Remote Similarity	0.6549	NPC191489
Remote Similarity	0.6545	NPC475411
Remote Similarity	0.6542	NPC314954
Remote Similarity	0.6542	NPC476994
Remote Similarity	0.6538	NPC476041
Remote Similarity	0.6538	NPC304926
Remote Similarity	0.6535	NPC261388
Remote Similarity	0.6533	NPC315957
Remote Similarity	0.6533	NPC121772
Remote Similarity	0.6532	NPC43787
Remote Similarity	0.6532	NPC205934
Remote Similarity	0.653	NPC246700
Remote Similarity	0.652	NPC475774
Remote Similarity	0.652	NPC476098
Remote Similarity	0.6518	NPC473540
Remote Similarity	0.6518	NPC478081
Remote Similarity	0.6516	NPC259350
Remote Similarity	0.6516	NPC223236
Remote Similarity	0.6514	NPC171171
Remote Similarity	0.6509	NPC316981
Remote Similarity	0.6504	NPC267423
Remote Similarity	0.65	NPC470126
Remote Similarity	0.65	NPC257851
Remote Similarity	0.65	NPC478078
Remote Similarity	0.6498	NPC477532
Remote Similarity	0.6496	NPC330009
Remote Similarity	0.6494	NPC11464
Remote Similarity	0.6494	NPC199667
Remote Similarity	0.649	NPC473183
Remote Similarity	0.6489	NPC18487
Remote Similarity	0.6488	NPC160666
Remote Similarity	0.6485	NPC35761
Remote Similarity	0.6479	NPC312872
Remote Similarity	0.6478	NPC470931
Remote Similarity	0.6478	NPC477066
Remote Similarity	0.6478	NPC81175
Remote Similarity	0.6475	NPC473184
Remote Similarity	0.6473	NPC77555
Remote Similarity	0.6473	NPC66777
Remote Similarity	0.6473	NPC253580
Remote Similarity	0.6473	NPC311906
Remote Similarity	0.6468	NPC67401
Remote Similarity	0.6468	NPC42591
Remote Similarity	0.6468	NPC94943
Remote Similarity	0.6468	NPC314002
Remote Similarity	0.6457	NPC478080
Remote Similarity	0.6452	NPC472108
Remote Similarity	0.6452	NPC139291
Remote Similarity	0.6452	NPC477067
Remote Similarity	0.6452	NPC478082
Remote Similarity	0.645	NPC209769
Remote Similarity	0.645	NPC473181
Remote Similarity	0.645	NPC201697
Remote Similarity	0.6449	NPC288943
Remote Similarity	0.6448	NPC100734
Remote Similarity	0.6448	NPC88923
Remote Similarity	0.6448	NPC315634
Remote Similarity	0.6441	NPC195268
Remote Similarity	0.6441	NPC133140
Remote Similarity	0.6441	NPC324149
Remote Similarity	0.6438	NPC473180
Remote Similarity	0.6438	NPC472098
Remote Similarity	0.6432	NPC471294
Remote Similarity	0.6432	NPC6215
Remote Similarity	0.6432	NPC259545
Remote Similarity	0.6432	NPC476044
Remote Similarity	0.6432	NPC187145
Remote Similarity	0.6429	NPC60621
Remote Similarity	0.6426	NPC170114
Remote Similarity	0.6425	NPC26850
Remote Similarity	0.6425	NPC106833
Remote Similarity	0.6425	NPC471593
Remote Similarity	0.6425	NPC469497
Remote Similarity	0.6422	NPC190007
Remote Similarity	0.6422	NPC204717

Drug Structure

NPD6634 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 -4.3776 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 5.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 6.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 3.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 4.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 5.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 5.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7796 5.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9771 3.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 5.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 6.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 4.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 6.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 7.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 1 1 6 0 0 0 17 27 1 0 0 0 0 18 2 1 6 0 0 0 18 27 1 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 3 0 0 0 26 32 1 0 0 0 0 27 35 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002653
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51039095
ChEBI
CAS Number

Drug Properties

Molecular Weight	463.26
ALogP	-0.6698
MLogP	3.44
XLogP	4.844
HDA	6
HBD	3
Rotatable Bonds	13
TPSA	95
RO5 Violation	0