NPASS drugs

Drug Information

Drug ID:	NPD7869
Drug Name:	MV-6401
Molecular Formula:	C34H35N4O3.ClH.In
Canonical SMILES:	COC(=O)CCC1C(C)C2=NC1=C1CC(=O)C3=C(C(=Cc4[n-]c(C=c5[n-]c(=C2)c(C)c5C=C)c(c4CC)C)N=C13)C.Cl.[In+3]
Standard InCHI:	InChI=1S/C34H35N4O3.ClH.In/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);1H;/q-1;;+3/p-2
Standard InCHIKey:	JNKZEAZXVUNYPF-UHFFFAOYSA-L
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7869

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	243
0.1-0.2	1442
0.2-0.3	7270
0.3-0.4	16923
0.4-0.5	2775
0.5-0.6	1936
0.6-0.7	290
0.7-0.8	10
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	0.8	NPC195457
Intermediate Similarity	0.7853	NPC257175
Intermediate Similarity	0.7732	NPC187255
Intermediate Similarity	0.7458	NPC326479
Intermediate Similarity	0.7387	NPC473493
Intermediate Similarity	0.7318	NPC46359
Intermediate Similarity	0.7288	NPC26491
Intermediate Similarity	0.7277	NPC85702
Intermediate Similarity	0.7238	NPC287795
Intermediate Similarity	0.7109	NPC268676
Intermediate Similarity	0.7109	NPC27324
Remote Similarity	0.6977	NPC475619
Remote Similarity	0.6935	NPC84347
Remote Similarity	0.6895	NPC472119
Remote Similarity	0.6888	NPC472116
Remote Similarity	0.6872	NPC472295
Remote Similarity	0.6872	NPC269886
Remote Similarity	0.6872	NPC81802
Remote Similarity	0.6872	NPC247735
Remote Similarity	0.6872	NPC472210
Remote Similarity	0.685	NPC137589
Remote Similarity	0.6776	NPC469720
Remote Similarity	0.6735	NPC472292
Remote Similarity	0.672	NPC234987
Remote Similarity	0.6719	NPC258480
Remote Similarity	0.6701	NPC472323
Remote Similarity	0.6667	NPC143533
Remote Similarity	0.6649	NPC15840
Remote Similarity	0.6649	NPC191310
Remote Similarity	0.6649	NPC469896
Remote Similarity	0.6649	NPC66210
Remote Similarity	0.6633	NPC314333
Remote Similarity	0.6633	NPC329858
Remote Similarity	0.6633	NPC472293
Remote Similarity	0.663	NPC214106
Remote Similarity	0.6583	NPC474121
Remote Similarity	0.6582	NPC111602
Remote Similarity	0.6582	NPC196251
Remote Similarity	0.6582	NPC102338
Remote Similarity	0.6582	NPC63199
Remote Similarity	0.658	NPC117027
Remote Similarity	0.6564	NPC160381
Remote Similarity	0.655	NPC245916
Remote Similarity	0.6548	NPC472112
Remote Similarity	0.6537	NPC185742
Remote Similarity	0.6537	NPC314648
Remote Similarity	0.6537	NPC475847
Remote Similarity	0.6535	NPC123395
Remote Similarity	0.6535	NPC472297
Remote Similarity	0.6535	NPC472296
Remote Similarity	0.6533	NPC192306
Remote Similarity	0.6528	NPC113626
Remote Similarity	0.6515	NPC472097
Remote Similarity	0.6513	NPC472107
Remote Similarity	0.6513	NPC79062
Remote Similarity	0.651	NPC55772
Remote Similarity	0.65	NPC19692
Remote Similarity	0.65	NPC220151
Remote Similarity	0.6497	NPC175474
Remote Similarity	0.6497	NPC473666
Remote Similarity	0.649	NPC469743
Remote Similarity	0.6485	NPC67288
Remote Similarity	0.6482	NPC472113
Remote Similarity	0.6482	NPC67551
Remote Similarity	0.6482	NPC55493
Remote Similarity	0.6476	NPC318299
Remote Similarity	0.6473	NPC314297
Remote Similarity	0.6473	NPC315545
Remote Similarity	0.6453	NPC74413
Remote Similarity	0.6445	NPC317752
Remote Similarity	0.6439	NPC260900
Remote Similarity	0.6439	NPC474116
Remote Similarity	0.6439	NPC162730
Remote Similarity	0.6436	NPC469736
Remote Similarity	0.6425	NPC219336
Remote Similarity	0.6425	NPC313345
Remote Similarity	0.6425	NPC313796
Remote Similarity	0.6425	NPC314855
Remote Similarity	0.6425	NPC315638
Remote Similarity	0.6422	NPC214428
Remote Similarity	0.6415	NPC474412
Remote Similarity	0.641	NPC159125
Remote Similarity	0.6404	NPC52557
Remote Similarity	0.6402	NPC470894
Remote Similarity	0.6396	NPC235684
Remote Similarity	0.6396	NPC118084
Remote Similarity	0.6394	NPC477065
Remote Similarity	0.6386	NPC11445
Remote Similarity	0.6381	NPC314834
Remote Similarity	0.6377	NPC132539
Remote Similarity	0.6373	NPC183662
Remote Similarity	0.6373	NPC217372
Remote Similarity	0.6373	NPC111275
Remote Similarity	0.6373	NPC84827
Remote Similarity	0.6373	NPC15573
Remote Similarity	0.6373	NPC14113
Remote Similarity	0.6373	NPC145885
Remote Similarity	0.6368	NPC472291
Remote Similarity	0.6359	NPC472069
Remote Similarity	0.6359	NPC472063
Remote Similarity	0.6359	NPC472062
Remote Similarity	0.6355	NPC227582
Remote Similarity	0.635	NPC117244
Remote Similarity	0.635	NPC473763
Remote Similarity	0.6341	NPC249150
Remote Similarity	0.6341	NPC313985
Remote Similarity	0.6341	NPC79129
Remote Similarity	0.6341	NPC312870
Remote Similarity	0.6341	NPC128265
Remote Similarity	0.6341	NPC199851
Remote Similarity	0.6341	NPC294909
Remote Similarity	0.6341	NPC195461
Remote Similarity	0.6341	NPC252338
Remote Similarity	0.6341	NPC81654
Remote Similarity	0.6341	NPC254240
Remote Similarity	0.6341	NPC49196
Remote Similarity	0.6337	NPC289299
Remote Similarity	0.6337	NPC195239
Remote Similarity	0.6337	NPC157828
Remote Similarity	0.6337	NPC57994
Remote Similarity	0.6335	NPC126492
Remote Similarity	0.6333	NPC472070
Remote Similarity	0.6332	NPC183805
Remote Similarity	0.633	NPC265100
Remote Similarity	0.6321	NPC267885
Remote Similarity	0.6316	NPC78020
Remote Similarity	0.6313	NPC478077
Remote Similarity	0.6298	NPC327592
Remote Similarity	0.6296	NPC115232
Remote Similarity	0.6294	NPC46895
Remote Similarity	0.6293	NPC241024
Remote Similarity	0.628	NPC328318
Remote Similarity	0.628	NPC328596
Remote Similarity	0.6275	NPC106824
Remote Similarity	0.6269	NPC203468
Remote Similarity	0.6269	NPC149155
Remote Similarity	0.6269	NPC110500
Remote Similarity	0.6268	NPC472064
Remote Similarity	0.6268	NPC317373
Remote Similarity	0.6268	NPC277350
Remote Similarity	0.6268	NPC472065
Remote Similarity	0.6263	NPC282103
Remote Similarity	0.6257	NPC114033
Remote Similarity	0.6257	NPC278451
Remote Similarity	0.6257	NPC101130
Remote Similarity	0.6257	NPC129412
Remote Similarity	0.6257	NPC58268
Remote Similarity	0.6256	NPC271862
Remote Similarity	0.6256	NPC284102
Remote Similarity	0.6256	NPC126709
Remote Similarity	0.6256	NPC248041
Remote Similarity	0.625	NPC134848
Remote Similarity	0.625	NPC321708
Remote Similarity	0.6244	NPC102008
Remote Similarity	0.6244	NPC472104
Remote Similarity	0.6244	NPC50503
Remote Similarity	0.6244	NPC131887
Remote Similarity	0.6243	NPC21174
Remote Similarity	0.6243	NPC271797
Remote Similarity	0.6231	NPC194040
Remote Similarity	0.6224	NPC61011
Remote Similarity	0.6219	NPC206967
Remote Similarity	0.6216	NPC200743
Remote Similarity	0.6214	NPC284338
Remote Similarity	0.6212	NPC285923
Remote Similarity	0.6212	NPC477003
Remote Similarity	0.6211	NPC52059
Remote Similarity	0.6211	NPC470069
Remote Similarity	0.6209	NPC470280
Remote Similarity	0.6207	NPC88315
Remote Similarity	0.6207	NPC267343
Remote Similarity	0.6207	NPC45850
Remote Similarity	0.6205	NPC64436
Remote Similarity	0.6202	NPC476874
Remote Similarity	0.6195	NPC141454
Remote Similarity	0.619	NPC238457
Remote Similarity	0.6186	NPC13367
Remote Similarity	0.6186	NPC303225
Remote Similarity	0.6181	NPC472209
Remote Similarity	0.6179	NPC478158
Remote Similarity	0.6173	NPC283219
Remote Similarity	0.6173	NPC248462
Remote Similarity	0.6173	NPC213468
Remote Similarity	0.6172	NPC317572
Remote Similarity	0.6172	NPC165599
Remote Similarity	0.6172	NPC98715
Remote Similarity	0.6169	NPC221873
Remote Similarity	0.6168	NPC472098
Remote Similarity	0.6166	NPC249614
Remote Similarity	0.6165	NPC149708
Remote Similarity	0.6164	NPC2395
Remote Similarity	0.6162	NPC243058
Remote Similarity	0.6158	NPC469541
Remote Similarity	0.6157	NPC36405
Remote Similarity	0.6154	NPC235885
Remote Similarity	0.615	NPC234999
Remote Similarity	0.615	NPC99428
Remote Similarity	0.615	NPC62749
Remote Similarity	0.615	NPC315555
Remote Similarity	0.615	NPC90415

Drug Structure

NPD7869 OpenBabel08211712032D 43 46 0 0 1 0 0 0 0 0999 V2000 7.3678 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -8.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 -3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -7.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -6.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -0.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -7.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 -2.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -3.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -5.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -2.4249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6613 -5.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -4.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -6.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -2.6065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1551 -3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -6.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -3.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -4.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -6.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -4.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -4.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -4.4516 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.0020 -5.6221 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.5062 -3.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -4.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -4.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -0.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -1.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -1.0646 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 -0.3734 0.0000 In 0 1 0 0 0 15 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 31 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 13 24 2 3 0 0 0 13 26 1 0 0 0 0 14 25 1 0 0 0 0 14 28 2 3 0 0 0 15 27 2 3 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 32 2 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 33 1 0 0 0 0 23 33 2 3 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 2 0 0 0 0 27 38 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 32 1 0 0 0 0 30 39 2 0 0 0 0 31 40 2 0 0 0 0 31 41 1 0 0 0 0 32 34 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 M CHG 3 35 -1 36 -1 43 3 M END $$$$

External Identifiers

TTD	DIB005764
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	697.14
ALogP
MLogP	4.21
XLogP	2.678
HDA	7
HBD	0
Rotatable Bonds	12
TPSA	68.09
RO5 Violation	0