NPASS drugs

Drug Information

Drug ID:	NPD7269
Drug Name:
Molecular Formula:	C29H37N5O3
Canonical SMILES:	CCC(Nc1cc(C(=NC2C[C@@H]3CC[C@H](C2)N3c2ccc(cn2)C(=O)C2CC2)O)c(cc1C(=N)O)C)C
Standard InCHI:	InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17?,20?,21-,22+
Standard InCHIKey:	LHGWWAFKVCIILM-DGRCWTBNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7269

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	372
0.1-0.2	1834
0.2-0.3	9939
0.3-0.4	12554
0.4-0.5	3285
0.5-0.6	1629
0.6-0.7	1255
0.7-0.8	22
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	0.7867	NPC116622
Intermediate Similarity	0.7285	NPC243850
Intermediate Similarity	0.7217	NPC278434
Intermediate Similarity	0.72	NPC6865
Intermediate Similarity	0.72	NPC153980
Intermediate Similarity	0.7156	NPC72956
Intermediate Similarity	0.715	NPC95783
Intermediate Similarity	0.7078	NPC474916
Intermediate Similarity	0.7072	NPC98715
Intermediate Similarity	0.707	NPC83111
Intermediate Similarity	0.7064	NPC11445
Intermediate Similarity	0.7048	NPC471193
Intermediate Similarity	0.7048	NPC471194
Intermediate Similarity	0.7031	NPC471192
Intermediate Similarity	0.7031	NPC147983
Intermediate Similarity	0.7031	NPC177996
Intermediate Similarity	0.7029	NPC477549
Intermediate Similarity	0.7022	NPC127677
Intermediate Similarity	0.7022	NPC258062
Intermediate Similarity	0.7018	NPC195239
Intermediate Similarity	0.7018	NPC157828
Intermediate Similarity	0.7	NPC74619
Remote Similarity	0.6982	NPC300183
Remote Similarity	0.6978	NPC225821
Remote Similarity	0.6978	NPC46225
Remote Similarity	0.6972	NPC267343
Remote Similarity	0.696	NPC309845
Remote Similarity	0.6959	NPC138370
Remote Similarity	0.6955	NPC473814
Remote Similarity	0.6955	NPC78767
Remote Similarity	0.6951	NPC328318
Remote Similarity	0.6951	NPC328596
Remote Similarity	0.6943	NPC282247
Remote Similarity	0.6938	NPC313791
Remote Similarity	0.6936	NPC476818
Remote Similarity	0.6933	NPC477112
Remote Similarity	0.6926	NPC469727
Remote Similarity	0.6923	NPC265576
Remote Similarity	0.6916	NPC271862
Remote Similarity	0.6916	NPC285923
Remote Similarity	0.6912	NPC154339
Remote Similarity	0.6903	NPC471155
Remote Similarity	0.6903	NPC472538
Remote Similarity	0.6898	NPC208522
Remote Similarity	0.6894	NPC229893
Remote Similarity	0.6894	NPC130570
Remote Similarity	0.6892	NPC63109
Remote Similarity	0.6887	NPC215795
Remote Similarity	0.6887	NPC176199
Remote Similarity	0.688	NPC473317
Remote Similarity	0.6872	NPC116555
Remote Similarity	0.6872	NPC270241
Remote Similarity	0.6872	NPC471743
Remote Similarity	0.6867	NPC471536
Remote Similarity	0.6864	NPC202812
Remote Similarity	0.6864	NPC93390
Remote Similarity	0.6858	NPC225400
Remote Similarity	0.6858	NPC317373
Remote Similarity	0.6853	NPC27041
Remote Similarity	0.6849	NPC47190
Remote Similarity	0.6842	NPC194411
Remote Similarity	0.6838	NPC276657
Remote Similarity	0.6838	NPC272174
Remote Similarity	0.6835	NPC103687
Remote Similarity	0.6835	NPC132631
Remote Similarity	0.6833	NPC49547
Remote Similarity	0.6828	NPC470786
Remote Similarity	0.6826	NPC87856
Remote Similarity	0.6826	NPC151976
Remote Similarity	0.6826	NPC110182
Remote Similarity	0.6824	NPC473310
Remote Similarity	0.6816	NPC171393
Remote Similarity	0.6816	NPC295452
Remote Similarity	0.6814	NPC289086
Remote Similarity	0.6814	NPC327592
Remote Similarity	0.681	NPC204491
Remote Similarity	0.681	NPC203614
Remote Similarity	0.681	NPC132211
Remote Similarity	0.6809	NPC474896
Remote Similarity	0.6802	NPC472541
Remote Similarity	0.6802	NPC74153
Remote Similarity	0.6802	NPC90229
Remote Similarity	0.6802	NPC472542
Remote Similarity	0.6797	NPC267965
Remote Similarity	0.6796	NPC131718
Remote Similarity	0.6794	NPC70949
Remote Similarity	0.6793	NPC125597
Remote Similarity	0.6792	NPC203754
Remote Similarity	0.6792	NPC150048
Remote Similarity	0.6784	NPC475288
Remote Similarity	0.6781	NPC477908
Remote Similarity	0.6781	NPC206343
Remote Similarity	0.678	NPC31097
Remote Similarity	0.6761	NPC68354
Remote Similarity	0.6759	NPC477003
Remote Similarity	0.6757	NPC472539
Remote Similarity	0.6757	NPC472540
Remote Similarity	0.6757	NPC470787
Remote Similarity	0.6756	NPC471944
Remote Similarity	0.6753	NPC219087
Remote Similarity	0.6751	NPC64216
Remote Similarity	0.6746	NPC98187
Remote Similarity	0.6745	NPC139763
Remote Similarity	0.6745	NPC275305
Remote Similarity	0.6745	NPC37423
Remote Similarity	0.6743	NPC254762
Remote Similarity	0.6742	NPC45850
Remote Similarity	0.6741	NPC81535
Remote Similarity	0.6741	NPC32200
Remote Similarity	0.674	NPC477043
Remote Similarity	0.674	NPC473376
Remote Similarity	0.6738	NPC62995
Remote Similarity	0.6736	NPC74575
Remote Similarity	0.6736	NPC476491
Remote Similarity	0.6736	NPC70155
Remote Similarity	0.6729	NPC213468
Remote Similarity	0.6728	NPC282103
Remote Similarity	0.6726	NPC57398
Remote Similarity	0.6726	NPC227582
Remote Similarity	0.6726	NPC229332
Remote Similarity	0.6725	NPC171787
Remote Similarity	0.6724	NPC317752
Remote Similarity	0.6723	NPC472555
Remote Similarity	0.6713	NPC19679
Remote Similarity	0.6709	NPC220851
Remote Similarity	0.6709	NPC472285
Remote Similarity	0.6698	NPC471997
Remote Similarity	0.6697	NPC141612
Remote Similarity	0.6697	NPC17273
Remote Similarity	0.6697	NPC94752
Remote Similarity	0.6697	NPC135601
Remote Similarity	0.6696	NPC304179
Remote Similarity	0.6696	NPC472550
Remote Similarity	0.6696	NPC477044
Remote Similarity	0.6696	NPC48042
Remote Similarity	0.6696	NPC61038
Remote Similarity	0.6696	NPC34837
Remote Similarity	0.6696	NPC477041
Remote Similarity	0.6695	NPC2497
Remote Similarity	0.6694	NPC207686
Remote Similarity	0.6694	NPC41679
Remote Similarity	0.6681	NPC318299
Remote Similarity	0.6681	NPC183777
Remote Similarity	0.668	NPC69843
Remote Similarity	0.6667	NPC293216
Remote Similarity	0.6667	NPC160105
Remote Similarity	0.6667	NPC56765
Remote Similarity	0.6667	NPC478078
Remote Similarity	0.6667	NPC469928
Remote Similarity	0.6667	NPC473821
Remote Similarity	0.6653	NPC74360
Remote Similarity	0.6653	NPC269270
Remote Similarity	0.6653	NPC142385
Remote Similarity	0.6652	NPC63041
Remote Similarity	0.6652	NPC266249
Remote Similarity	0.6651	NPC102423
Remote Similarity	0.6651	NPC90723
Remote Similarity	0.6639	NPC477911
Remote Similarity	0.6639	NPC327769
Remote Similarity	0.6638	NPC471191
Remote Similarity	0.6638	NPC9894
Remote Similarity	0.6638	NPC267811
Remote Similarity	0.6638	NPC320968
Remote Similarity	0.6638	NPC6981
Remote Similarity	0.6638	NPC175602
Remote Similarity	0.6637	NPC470279
Remote Similarity	0.6637	NPC133366
Remote Similarity	0.6637	NPC252338
Remote Similarity	0.6636	NPC243058
Remote Similarity	0.6636	NPC472289
Remote Similarity	0.6628	NPC132385
Remote Similarity	0.6625	NPC473506
Remote Similarity	0.6625	NPC470018
Remote Similarity	0.6624	NPC14686
Remote Similarity	0.6624	NPC237740
Remote Similarity	0.6624	NPC228331
Remote Similarity	0.6622	NPC56170
Remote Similarity	0.6622	NPC131887
Remote Similarity	0.662	NPC314603
Remote Similarity	0.662	NPC15840
Remote Similarity	0.6611	NPC76565
Remote Similarity	0.661	NPC144779
Remote Similarity	0.661	NPC294579
Remote Similarity	0.6609	NPC473362
Remote Similarity	0.6609	NPC472553
Remote Similarity	0.6609	NPC166492
Remote Similarity	0.6607	NPC245916
Remote Similarity	0.6606	NPC203635
Remote Similarity	0.6606	NPC329858
Remote Similarity	0.6605	NPC151939
Remote Similarity	0.6605	NPC284775
Remote Similarity	0.6605	NPC157583
Remote Similarity	0.6605	NPC474081
Remote Similarity	0.6603	NPC471177
Remote Similarity	0.6603	NPC124542
Remote Similarity	0.6603	NPC59779
Remote Similarity	0.6598	NPC476110
Remote Similarity	0.6598	NPC475600
Remote Similarity	0.6598	NPC87152
Remote Similarity	0.6598	NPC57690

Drug Structure

NPD7269 OpenBabel08211711362D 41 45 0 0 1 0 0 0 0 0999 V2000 -1.7166 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 5.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 4.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 2.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -0.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 1.4866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2078 5.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 0.2640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7078 1.1301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2078 1.9961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7166 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9911 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 -1.7078 2.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 5.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 3.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 0.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 1.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 6.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -2.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -2.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 17 32 1 0 0 0 0 18 27 1 0 0 0 0 19 27 1 0 0 0 0 20 33 1 0 0 0 0 21 8 1 6 0 0 0 21 34 1 0 0 0 0 22 9 1 6 0 0 0 22 34 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 28 30 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 3 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000001
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301280
ChEBI
CAS Number

Drug Properties

Molecular Weight	503.29
ALogP	-1.4768
MLogP	3.77
XLogP	5.423
HDA	8
HBD	4
Rotatable Bonds	14
TPSA	121.9
RO5 Violation	1