NPASS drugs

Drug Information

Drug ID:	NPD6506
Drug Name:
Molecular Formula:	C26H26N4O2
Canonical SMILES:	CN=C(c1ccc2c(c1)N=C(/C/2=C(/c1ccccc1)Nc1cccc(c1)CN(C)C)O)O
Standard InCHI:	InChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,28H,16H2,1-3H3,(H,27,31)(H,29,32)/b24-23-
Standard InCHIKey:	BQNHHYZMVCQLJG-VHXPQNKSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6506

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	211
0.1-0.2	1167
0.2-0.3	7553
0.3-0.4	9825
0.4-0.5	7868
0.5-0.6	3324
0.6-0.7	913
0.7-0.8	28
0.8-0.85	1
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	0.8112	NPC184437
Intermediate Similarity	0.7972	NPC476687
Intermediate Similarity	0.7972	NPC476689
Intermediate Similarity	0.7972	NPC476685
Intermediate Similarity	0.7853	NPC471743
Intermediate Similarity	0.7664	NPC147957
Intermediate Similarity	0.7578	NPC476118
Intermediate Similarity	0.7516	NPC476231
Intermediate Similarity	0.7484	NPC254798
Intermediate Similarity	0.7325	NPC237649
Intermediate Similarity	0.7325	NPC300596
Intermediate Similarity	0.7319	NPC187036
Intermediate Similarity	0.7259	NPC37584
Intermediate Similarity	0.7234	NPC192209
Intermediate Similarity	0.7211	NPC476950
Intermediate Similarity	0.7202	NPC313791
Intermediate Similarity	0.7191	NPC195314
Intermediate Similarity	0.7179	NPC472103
Intermediate Similarity	0.717	NPC288445
Intermediate Similarity	0.7143	NPC470550
Intermediate Similarity	0.7126	NPC476319
Intermediate Similarity	0.7113	NPC313449
Intermediate Similarity	0.7071	NPC296163
Intermediate Similarity	0.7069	NPC472294
Intermediate Similarity	0.7055	NPC141353
Intermediate Similarity	0.7032	NPC243162
Intermediate Similarity	0.703	NPC131718
Intermediate Similarity	0.7	NPC226662
Intermediate Similarity	0.7	NPC9856
Remote Similarity	0.6988	NPC191863
Remote Similarity	0.6988	NPC85651
Remote Similarity	0.6988	NPC133470
Remote Similarity	0.6988	NPC289776
Remote Similarity	0.6981	NPC264589
Remote Similarity	0.6972	NPC288232
Remote Similarity	0.6963	NPC178681
Remote Similarity	0.6957	NPC302790
Remote Similarity	0.6941	NPC158129
Remote Similarity	0.6928	NPC27904
Remote Similarity	0.6918	NPC273830
Remote Similarity	0.6914	NPC19679
Remote Similarity	0.6914	NPC470317
Remote Similarity	0.691	NPC128751
Remote Similarity	0.6901	NPC34508
Remote Similarity	0.6901	NPC259545
Remote Similarity	0.6901	NPC205652
Remote Similarity	0.6875	NPC471742
Remote Similarity	0.6875	NPC472100
Remote Similarity	0.6872	NPC469497
Remote Similarity	0.6872	NPC106833
Remote Similarity	0.6868	NPC205403
Remote Similarity	0.6864	NPC278887
Remote Similarity	0.6855	NPC311330
Remote Similarity	0.6852	NPC37548
Remote Similarity	0.6848	NPC32200
Remote Similarity	0.6848	NPC285469
Remote Similarity	0.6845	NPC102423
Remote Similarity	0.6845	NPC159319
Remote Similarity	0.6839	NPC232340
Remote Similarity	0.6835	NPC472241
Remote Similarity	0.6835	NPC470090
Remote Similarity	0.6828	NPC264580
Remote Similarity	0.6824	NPC63751
Remote Similarity	0.6824	NPC317430
Remote Similarity	0.6821	NPC197680
Remote Similarity	0.6821	NPC259098
Remote Similarity	0.6821	NPC101372
Remote Similarity	0.6815	NPC472243
Remote Similarity	0.6807	NPC469428
Remote Similarity	0.6802	NPC471294
Remote Similarity	0.6796	NPC99666
Remote Similarity	0.6786	NPC47298
Remote Similarity	0.6786	NPC315214
Remote Similarity	0.6776	NPC472193
Remote Similarity	0.6763	NPC79618
Remote Similarity	0.6757	NPC109151
Remote Similarity	0.6755	NPC478079
Remote Similarity	0.6747	NPC477157
Remote Similarity	0.6747	NPC477156
Remote Similarity	0.6746	NPC189116
Remote Similarity	0.6746	NPC32028
Remote Similarity	0.6743	NPC270009
Remote Similarity	0.6739	NPC77555
Remote Similarity	0.6734	NPC313884
Remote Similarity	0.6734	NPC98371
Remote Similarity	0.6733	NPC325013
Remote Similarity	0.6727	NPC469786
Remote Similarity	0.6727	NPC73952
Remote Similarity	0.6727	NPC259644
Remote Similarity	0.6727	NPC469763
Remote Similarity	0.6727	NPC471132
Remote Similarity	0.6727	NPC469765
Remote Similarity	0.6727	NPC469760
Remote Similarity	0.6727	NPC25008
Remote Similarity	0.6724	NPC203754
Remote Similarity	0.6724	NPC150048
Remote Similarity	0.6724	NPC134586
Remote Similarity	0.6722	NPC246700
Remote Similarity	0.671	NPC253476
Remote Similarity	0.6708	NPC470824
Remote Similarity	0.6708	NPC242556
Remote Similarity	0.6708	NPC472242
Remote Similarity	0.6707	NPC475763
Remote Similarity	0.6706	NPC471130
Remote Similarity	0.6704	NPC171171
Remote Similarity	0.6687	NPC80597
Remote Similarity	0.6687	NPC70922
Remote Similarity	0.6687	NPC75540
Remote Similarity	0.6687	NPC470507
Remote Similarity	0.6687	NPC211572
Remote Similarity	0.6687	NPC212376
Remote Similarity	0.6687	NPC38736
Remote Similarity	0.6686	NPC59269
Remote Similarity	0.6686	NPC472121
Remote Similarity	0.6686	NPC126481
Remote Similarity	0.6686	NPC88970
Remote Similarity	0.6686	NPC16667
Remote Similarity	0.6686	NPC211997
Remote Similarity	0.6686	NPC280548
Remote Similarity	0.6686	NPC293472
Remote Similarity	0.6685	NPC313293
Remote Similarity	0.6685	NPC95783
Remote Similarity	0.6684	NPC294620
Remote Similarity	0.6667	NPC476175
Remote Similarity	0.6667	NPC160105
Remote Similarity	0.6667	NPC49954
Remote Similarity	0.6667	NPC98187
Remote Similarity	0.6667	NPC192270
Remote Similarity	0.6667	NPC474561
Remote Similarity	0.6649	NPC478074
Remote Similarity	0.6648	NPC215795
Remote Similarity	0.6648	NPC72980
Remote Similarity	0.6648	NPC472443
Remote Similarity	0.6648	NPC88363
Remote Similarity	0.6648	NPC176199
Remote Similarity	0.6648	NPC314002
Remote Similarity	0.6647	NPC311276
Remote Similarity	0.6647	NPC472587
Remote Similarity	0.6646	NPC318086
Remote Similarity	0.6646	NPC187951
Remote Similarity	0.6646	NPC477890
Remote Similarity	0.6645	NPC3202
Remote Similarity	0.6631	NPC249040
Remote Similarity	0.663	NPC32771
Remote Similarity	0.6629	NPC48938
Remote Similarity	0.6628	NPC154293
Remote Similarity	0.6627	NPC68650
Remote Similarity	0.6619	NPC211551
Remote Similarity	0.6614	NPC477135
Remote Similarity	0.6611	NPC276674
Remote Similarity	0.6611	NPC33902
Remote Similarity	0.661	NPC198339
Remote Similarity	0.661	NPC265383
Remote Similarity	0.6609	NPC472123
Remote Similarity	0.6609	NPC474409
Remote Similarity	0.6607	NPC153694
Remote Similarity	0.6607	NPC469762
Remote Similarity	0.6607	NPC211525
Remote Similarity	0.6606	NPC105818
Remote Similarity	0.6606	NPC24678
Remote Similarity	0.6605	NPC116519
Remote Similarity	0.6593	NPC33168
Remote Similarity	0.6592	NPC190007
Remote Similarity	0.6592	NPC204717
Remote Similarity	0.6591	NPC151939
Remote Similarity	0.659	NPC194411
Remote Similarity	0.6588	NPC282231
Remote Similarity	0.6587	NPC207726
Remote Similarity	0.6579	NPC475070
Remote Similarity	0.6577	NPC475915
Remote Similarity	0.6573	NPC260118
Remote Similarity	0.6573	NPC314394
Remote Similarity	0.6571	NPC329688
Remote Similarity	0.6571	NPC189812
Remote Similarity	0.6571	NPC475097
Remote Similarity	0.6568	NPC135141
Remote Similarity	0.6568	NPC92796
Remote Similarity	0.6568	NPC471122
Remote Similarity	0.6568	NPC36495
Remote Similarity	0.6562	NPC43477
Remote Similarity	0.6559	NPC153042
Remote Similarity	0.6556	NPC473189
Remote Similarity	0.6556	NPC15102
Remote Similarity	0.6556	NPC94943
Remote Similarity	0.6552	NPC469671
Remote Similarity	0.6552	NPC126676
Remote Similarity	0.6548	NPC469785
Remote Similarity	0.6548	NPC477889
Remote Similarity	0.6548	NPC184476
Remote Similarity	0.6545	NPC124005
Remote Similarity	0.6543	NPC136002
Remote Similarity	0.6536	NPC215747
Remote Similarity	0.6536	NPC472444
Remote Similarity	0.6536	NPC220765
Remote Similarity	0.6536	NPC471785
Remote Similarity	0.6536	NPC192939
Remote Similarity	0.6536	NPC311936
Remote Similarity	0.6536	NPC243058
Remote Similarity	0.6534	NPC288785
Remote Similarity	0.6534	NPC473432

Drug Structure

NPD6506 OpenBabel08211710072D 35 38 0 0 0 0 0 0 0 0999 V2000 4.4126 1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 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 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 2.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 1.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 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 -5.4128 4.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 3.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 3.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 2 3 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003395
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23507698
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.21
ALogP	-0.7628
MLogP	3.66
XLogP	6.601
HDA	6
HBD	3
Rotatable Bonds	11
TPSA	80.45
RO5 Violation	1