NPASS drugs

Drug Information

Drug ID:	NPD8279
Drug Name:
Molecular Formula:	C41H37ClN6O5
Canonical SMILES:	ClC[C@@H]1CN(c2c1c1c(C)c[nH]c1c(c2)OC(=Nc1ccccc1)O)C(=O)c1cc2c([nH]1)ccc(c2)N=C(c1cc2c(o1)cc(cc2)N(CC)CC)O
Standard InCHI:	InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1
Standard InCHIKey:	BBZDXMBRAFTCAA-AREMUKBSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8279

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	566
0.1-0.2	2951
0.2-0.3	9796
0.3-0.4	6331
0.4-0.5	8674
0.5-0.6	1745
0.6-0.7	776
0.7-0.8	50
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	0.8185	NPC315499
Intermediate Similarity	0.7959	NPC169716
Intermediate Similarity	0.7834	NPC258048
Intermediate Similarity	0.7633	NPC152620
Intermediate Similarity	0.7583	NPC9482
Intermediate Similarity	0.7567	NPC207620
Intermediate Similarity	0.7544	NPC53534
Intermediate Similarity	0.7509	NPC132385
Intermediate Similarity	0.75	NPC116701
Intermediate Similarity	0.7491	NPC165964
Intermediate Similarity	0.739	NPC314222
Intermediate Similarity	0.739	NPC196449
Intermediate Similarity	0.7363	NPC102593
Intermediate Similarity	0.7363	NPC196718
Intermediate Similarity	0.7355	NPC101350
Intermediate Similarity	0.7348	NPC208522
Intermediate Similarity	0.7319	NPC15801
Intermediate Similarity	0.7319	NPC235685
Intermediate Similarity	0.7309	NPC325976
Intermediate Similarity	0.7289	NPC244543
Intermediate Similarity	0.7286	NPC78609
Intermediate Similarity	0.7253	NPC194740
Intermediate Similarity	0.7208	NPC91868
Intermediate Similarity	0.7208	NPC270515
Intermediate Similarity	0.7208	NPC63971
Intermediate Similarity	0.7183	NPC26543
Intermediate Similarity	0.7179	NPC148889
Intermediate Similarity	0.7164	NPC326363
Intermediate Similarity	0.7163	NPC89549
Intermediate Similarity	0.7158	NPC473188
Intermediate Similarity	0.7148	NPC323752
Intermediate Similarity	0.7122	NPC39370
Intermediate Similarity	0.7117	NPC475844
Intermediate Similarity	0.7112	NPC49547
Intermediate Similarity	0.7112	NPC473186
Intermediate Similarity	0.71	NPC260909
Intermediate Similarity	0.7091	NPC473185
Intermediate Similarity	0.7086	NPC473182
Intermediate Similarity	0.7077	NPC178858
Intermediate Similarity	0.7076	NPC260434
Intermediate Similarity	0.7076	NPC475253
Intermediate Similarity	0.7071	NPC473183
Intermediate Similarity	0.7071	NPC184680
Intermediate Similarity	0.7061	NPC473184
Intermediate Similarity	0.7046	NPC470785
Intermediate Similarity	0.7023	NPC195788
Intermediate Similarity	0.7023	NPC237901
Intermediate Similarity	0.7017	NPC478009
Intermediate Similarity	0.7017	NPC478010
Intermediate Similarity	0.7014	NPC153400
Intermediate Similarity	0.7004	NPC274640
Remote Similarity	0.6993	NPC161801
Remote Similarity	0.6993	NPC24370
Remote Similarity	0.6993	NPC319232
Remote Similarity	0.6986	NPC470784
Remote Similarity	0.6986	NPC131486
Remote Similarity	0.6986	NPC185197
Remote Similarity	0.6983	NPC315467
Remote Similarity	0.6982	NPC122436
Remote Similarity	0.6979	NPC133609
Remote Similarity	0.6975	NPC473187
Remote Similarity	0.6968	NPC74575
Remote Similarity	0.6964	NPC323198
Remote Similarity	0.696	NPC473179
Remote Similarity	0.6955	NPC189079
Remote Similarity	0.6952	NPC478006
Remote Similarity	0.695	NPC240384
Remote Similarity	0.6942	NPC56109
Remote Similarity	0.6942	NPC191382
Remote Similarity	0.6931	NPC202503
Remote Similarity	0.6931	NPC470018
Remote Similarity	0.6929	NPC207686
Remote Similarity	0.6926	NPC227824
Remote Similarity	0.6923	NPC303658
Remote Similarity	0.692	NPC67401
Remote Similarity	0.692	NPC137353
Remote Similarity	0.6912	NPC36405
Remote Similarity	0.6907	NPC303374
Remote Similarity	0.6893	NPC474688
Remote Similarity	0.6893	NPC267853
Remote Similarity	0.689	NPC472061
Remote Similarity	0.6884	NPC478083
Remote Similarity	0.6884	NPC144452
Remote Similarity	0.6879	NPC316411
Remote Similarity	0.6879	NPC182222
Remote Similarity	0.6877	NPC210296
Remote Similarity	0.6873	NPC276657
Remote Similarity	0.6873	NPC323969
Remote Similarity	0.6868	NPC244897
Remote Similarity	0.6865	NPC45048
Remote Similarity	0.6861	NPC264285
Remote Similarity	0.6859	NPC229893
Remote Similarity	0.6857	NPC209174
Remote Similarity	0.6844	NPC329631
Remote Similarity	0.6842	NPC41501
Remote Similarity	0.6835	NPC179287
Remote Similarity	0.6833	NPC477531
Remote Similarity	0.6832	NPC279589
Remote Similarity	0.6831	NPC6786
Remote Similarity	0.6827	NPC82370
Remote Similarity	0.6823	NPC155444
Remote Similarity	0.6823	NPC117980
Remote Similarity	0.6823	NPC16352
Remote Similarity	0.6821	NPC252251
Remote Similarity	0.6815	NPC314882
Remote Similarity	0.6812	NPC225279
Remote Similarity	0.6809	NPC469554
Remote Similarity	0.6809	NPC101543
Remote Similarity	0.6803	NPC475746
Remote Similarity	0.6803	NPC63109
Remote Similarity	0.6799	NPC51388
Remote Similarity	0.6796	NPC108342
Remote Similarity	0.6792	NPC85879
Remote Similarity	0.6792	NPC53255
Remote Similarity	0.6788	NPC478012
Remote Similarity	0.6788	NPC478011
Remote Similarity	0.678	NPC216369
Remote Similarity	0.6779	NPC100734
Remote Similarity	0.6779	NPC88923
Remote Similarity	0.6779	NPC315634
Remote Similarity	0.6776	NPC172355
Remote Similarity	0.6775	NPC208084
Remote Similarity	0.6773	NPC315062
Remote Similarity	0.6773	NPC474701
Remote Similarity	0.6772	NPC189903
Remote Similarity	0.6772	NPC182907
Remote Similarity	0.6771	NPC142385
Remote Similarity	0.6769	NPC13603
Remote Similarity	0.6768	NPC328928
Remote Similarity	0.6766	NPC314176
Remote Similarity	0.6764	NPC305984
Remote Similarity	0.6762	NPC471762
Remote Similarity	0.6761	NPC253675
Remote Similarity	0.6751	NPC132642
Remote Similarity	0.6747	NPC183537
Remote Similarity	0.6747	NPC77878
Remote Similarity	0.6744	NPC101312
Remote Similarity	0.6739	NPC184408
Remote Similarity	0.6737	NPC477549
Remote Similarity	0.6736	NPC72905
Remote Similarity	0.6731	NPC472842
Remote Similarity	0.6728	NPC199667
Remote Similarity	0.6727	NPC322064
Remote Similarity	0.6726	NPC192712
Remote Similarity	0.6725	NPC477861
Remote Similarity	0.6725	NPC22481
Remote Similarity	0.6723	NPC472436
Remote Similarity	0.6723	NPC74619
Remote Similarity	0.6723	NPC129897
Remote Similarity	0.6715	NPC288987
Remote Similarity	0.6715	NPC269270
Remote Similarity	0.6713	NPC470022
Remote Similarity	0.6713	NPC184225
Remote Similarity	0.6703	NPC27041
Remote Similarity	0.6702	NPC66777
Remote Similarity	0.6701	NPC472588
Remote Similarity	0.6701	NPC99891
Remote Similarity	0.6701	NPC329982
Remote Similarity	0.67	NPC471979
Remote Similarity	0.6691	NPC14686
Remote Similarity	0.6691	NPC473181
Remote Similarity	0.669	NPC166722
Remote Similarity	0.669	NPC160898
Remote Similarity	0.669	NPC132329
Remote Similarity	0.669	NPC474183
Remote Similarity	0.6689	NPC473800
Remote Similarity	0.6689	NPC473639
Remote Similarity	0.6679	NPC473180
Remote Similarity	0.6679	NPC94157
Remote Similarity	0.6678	NPC326930
Remote Similarity	0.6678	NPC24019
Remote Similarity	0.6678	NPC471303
Remote Similarity	0.6678	NPC478045
Remote Similarity	0.6678	NPC470017
Remote Similarity	0.6678	NPC475301
Remote Similarity	0.6678	NPC278525
Remote Similarity	0.6667	NPC314056
Remote Similarity	0.6667	NPC70155
Remote Similarity	0.6667	NPC60621
Remote Similarity	0.6667	NPC469734
Remote Similarity	0.6667	NPC475666
Remote Similarity	0.6667	NPC284685
Remote Similarity	0.6667	NPC172222
Remote Similarity	0.6667	NPC280799
Remote Similarity	0.6667	NPC477532
Remote Similarity	0.6655	NPC472589
Remote Similarity	0.6655	NPC15406
Remote Similarity	0.6655	NPC28945
Remote Similarity	0.6655	NPC285343
Remote Similarity	0.6645	NPC470042
Remote Similarity	0.6644	NPC218388
Remote Similarity	0.6644	NPC191489
Remote Similarity	0.6644	NPC471891
Remote Similarity	0.6644	NPC107836
Remote Similarity	0.6642	NPC87413
Remote Similarity	0.6632	NPC81939
Remote Similarity	0.6632	NPC124313
Remote Similarity	0.6632	NPC472434
Remote Similarity	0.6631	NPC477533
Remote Similarity	0.6631	NPC174760

Drug Structure

NPD8279 OpenBabel08211713002D 57 64 0 0 1 0 0 0 0 0999 V2000 10.8378 -0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4851 -1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5288 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1761 -2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2490 -5.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5580 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 -3.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -3.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -6.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9108 -3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2709 -5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.7872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 -5.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8889 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 -3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6017 -4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 -5.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 -6.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -4.4814 0.0000 Cl 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 7.0985 -6.2568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -2.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1979 -2.3854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2575 -7.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -0.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 -4.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 -1.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 -7.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 23 1 0 0 0 0 4 47 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 27 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 14 30 2 0 0 0 0 15 25 2 0 0 0 0 15 28 1 0 0 0 0 16 25 1 0 0 0 0 16 31 2 0 0 0 0 17 24 1 0 0 0 0 17 35 2 0 0 0 0 18 29 2 0 0 0 0 18 33 1 0 0 0 0 19 32 2 0 0 0 0 19 34 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 36 1 0 0 0 0 24 33 2 0 0 0 0 25 30 1 0 0 0 0 26 20 1 1 0 0 0 26 37 1 0 0 0 0 27 45 1 0 0 0 0 28 44 1 0 0 0 0 29 47 1 0 0 0 0 30 46 1 0 0 0 0 31 40 1 0 0 0 0 31 46 1 0 0 0 0 32 37 1 0 0 0 0 32 48 1 0 0 0 0 33 52 1 0 0 0 0 34 38 2 0 0 0 0 34 53 1 0 0 0 0 35 39 1 0 0 0 0 35 52 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 43 1 0 0 0 0 39 44 2 3 0 0 0 39 49 1 0 0 0 0 40 48 1 0 0 0 0 40 50 2 0 0 0 0 41 45 2 3 0 0 0 41 51 1 0 0 0 0 41 53 1 0 0 0 0 43 54 1 0 0 0 0 46 55 1 0 0 0 0 49 56 1 0 0 0 0 51 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009915
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	728.25
ALogP	0.5799
MLogP	4.65
XLogP	9.124
HDA	9
HBD	4
Rotatable Bonds	17
TPSA	142.68
RO5 Violation	2