NPASS drugs

Drug Information

Drug ID:	NPD7975
Drug Name:
Molecular Formula:	C35H53N3O9
Canonical SMILES:	COCCN=C([C@H](C(C)C)N=C([C@H](Cc1ccc(c(c1OC)OC)OC)C[C@@H]([C@@H](N=C(OC(C)(C)C)O)Cc1ccccc1)O)O)O
Standard InCHI:	InChI=1S/C35H53N3O9/c1-22(2)29(33(41)36-17-18-43-6)38-32(40)25(20-24-15-16-28(44-7)31(46-9)30(24)45-8)21-27(39)26(19-23-13-11-10-12-14-23)37-34(42)47-35(3,4)5/h10-16,22,25-27,29,39H,17-21H2,1-9H3,(H,36,41)(H,37,42)(H,38,40)/t25-,26+,27+,29+/m1/s1
Standard InCHIKey:	BEUUJDAEPJZWHM-COROXYKFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7975

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	157
0.1-0.2	975
0.2-0.3	2740
0.3-0.4	8178
0.4-0.5	5024
0.5-0.6	5324
0.6-0.7	6784
0.7-0.8	1683
0.8-0.85	25
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	0.8187	NPC127402
Intermediate Similarity	0.8137	NPC275027
Intermediate Similarity	0.8121	NPC50380
Intermediate Similarity	0.8121	NPC179250
Intermediate Similarity	0.8117	NPC296898
Intermediate Similarity	0.8117	NPC299583
Intermediate Similarity	0.811	NPC329837
Intermediate Similarity	0.8075	NPC474560
Intermediate Similarity	0.807	NPC1291
Intermediate Similarity	0.807	NPC115343
Intermediate Similarity	0.8065	NPC477838
Intermediate Similarity	0.8065	NPC477837
Intermediate Similarity	0.8059	NPC289743
Intermediate Similarity	0.8059	NPC110374
Intermediate Similarity	0.8057	NPC475919
Intermediate Similarity	0.8057	NPC474661
Intermediate Similarity	0.8054	NPC242032
Intermediate Similarity	0.8052	NPC312770
Intermediate Similarity	0.8052	NPC204848
Intermediate Similarity	0.8052	NPC41473
Intermediate Similarity	0.8052	NPC160607
Intermediate Similarity	0.8052	NPC14600
Intermediate Similarity	0.805	NPC115144
Intermediate Similarity	0.805	NPC277857
Intermediate Similarity	0.8037	NPC107602
Intermediate Similarity	0.7988	NPC182257
Intermediate Similarity	0.7976	NPC90984
Intermediate Similarity	0.7976	NPC68328
Intermediate Similarity	0.7953	NPC474051
Intermediate Similarity	0.7911	NPC178466
Intermediate Similarity	0.7911	NPC63628
Intermediate Similarity	0.7895	NPC477115
Intermediate Similarity	0.7886	NPC474650
Intermediate Similarity	0.7874	NPC475794
Intermediate Similarity	0.7871	NPC236522
Intermediate Similarity	0.7857	NPC58585
Intermediate Similarity	0.7857	NPC196937
Intermediate Similarity	0.7849	NPC228040
Intermediate Similarity	0.784	NPC182119
Intermediate Similarity	0.7829	NPC469951
Intermediate Similarity	0.7829	NPC474607
Intermediate Similarity	0.7829	NPC469963
Intermediate Similarity	0.7824	NPC304846
Intermediate Similarity	0.7821	NPC254610
Intermediate Similarity	0.7812	NPC5462
Intermediate Similarity	0.7811	NPC54125
Intermediate Similarity	0.7811	NPC470936
Intermediate Similarity	0.7811	NPC89199
Intermediate Similarity	0.7791	NPC231371
Intermediate Similarity	0.7778	NPC114102
Intermediate Similarity	0.7778	NPC470935
Intermediate Similarity	0.7778	NPC471032
Intermediate Similarity	0.7765	NPC329717
Intermediate Similarity	0.7765	NPC198741
Intermediate Similarity	0.7764	NPC475096
Intermediate Similarity	0.7756	NPC150534
Intermediate Similarity	0.775	NPC474808
Intermediate Similarity	0.775	NPC324962
Intermediate Similarity	0.7748	NPC301713
Intermediate Similarity	0.7742	NPC263064
Intermediate Similarity	0.7742	NPC112237
Intermediate Similarity	0.7733	NPC474953
Intermediate Similarity	0.773	NPC270751
Intermediate Similarity	0.7727	NPC470095
Intermediate Similarity	0.7727	NPC474017
Intermediate Similarity	0.7727	NPC469625
Intermediate Similarity	0.7727	NPC214869
Intermediate Similarity	0.7727	NPC470096
Intermediate Similarity	0.7727	NPC30043
Intermediate Similarity	0.7727	NPC469613
Intermediate Similarity	0.7725	NPC195766
Intermediate Similarity	0.7725	NPC206736
Intermediate Similarity	0.7712	NPC170844
Intermediate Similarity	0.7712	NPC476968
Intermediate Similarity	0.7712	NPC212015
Intermediate Similarity	0.7692	NPC264956
Intermediate Similarity	0.7688	NPC472714
Intermediate Similarity	0.7688	NPC230538
Intermediate Similarity	0.7688	NPC5262
Intermediate Similarity	0.7688	NPC36531
Intermediate Similarity	0.7688	NPC103637
Intermediate Similarity	0.7688	NPC229172
Intermediate Similarity	0.7682	NPC105925
Intermediate Similarity	0.7679	NPC69360
Intermediate Similarity	0.7677	NPC102256
Intermediate Similarity	0.7673	NPC46591
Intermediate Similarity	0.7669	NPC227902
Intermediate Similarity	0.7667	NPC470642
Intermediate Similarity	0.7662	NPC469614
Intermediate Similarity	0.7662	NPC224157
Intermediate Similarity	0.7662	NPC469612
Intermediate Similarity	0.7662	NPC192687
Intermediate Similarity	0.7658	NPC477938
Intermediate Similarity	0.7658	NPC283949
Intermediate Similarity	0.7658	NPC474039
Intermediate Similarity	0.7658	NPC185908
Intermediate Similarity	0.7654	NPC181615
Intermediate Similarity	0.7654	NPC475868
Intermediate Similarity	0.7651	NPC14005
Intermediate Similarity	0.7651	NPC212699
Intermediate Similarity	0.7651	NPC226941
Intermediate Similarity	0.7651	NPC207675
Intermediate Similarity	0.7651	NPC108957
Intermediate Similarity	0.7647	NPC206615
Intermediate Similarity	0.7647	NPC186843
Intermediate Similarity	0.7647	NPC189782
Intermediate Similarity	0.7647	NPC470213
Intermediate Similarity	0.7647	NPC98631
Intermediate Similarity	0.7643	NPC256262
Intermediate Similarity	0.7643	NPC61946
Intermediate Similarity	0.764	NPC81638
Intermediate Similarity	0.7637	NPC471563
Intermediate Similarity	0.7628	NPC475840
Intermediate Similarity	0.7628	NPC1474
Intermediate Similarity	0.7625	NPC222039
Intermediate Similarity	0.7625	NPC100478
Intermediate Similarity	0.7616	NPC62101
Intermediate Similarity	0.7616	NPC95733
Intermediate Similarity	0.761	NPC201404
Intermediate Similarity	0.761	NPC53722
Intermediate Similarity	0.761	NPC471388
Intermediate Similarity	0.761	NPC290714
Intermediate Similarity	0.7607	NPC99515
Intermediate Similarity	0.7607	NPC190714
Intermediate Similarity	0.7607	NPC125755
Intermediate Similarity	0.7602	NPC180306
Intermediate Similarity	0.7597	NPC3439
Intermediate Similarity	0.7597	NPC190144
Intermediate Similarity	0.7597	NPC35961
Intermediate Similarity	0.7597	NPC202582
Intermediate Similarity	0.7597	NPC195749
Intermediate Similarity	0.7597	NPC470258
Intermediate Similarity	0.7597	NPC52029
Intermediate Similarity	0.7597	NPC222004
Intermediate Similarity	0.7597	NPC273295
Intermediate Similarity	0.7597	NPC190629
Intermediate Similarity	0.7597	NPC210623
Intermediate Similarity	0.7597	NPC218856
Intermediate Similarity	0.7597	NPC226788
Intermediate Similarity	0.7597	NPC285339
Intermediate Similarity	0.7596	NPC149962
Intermediate Similarity	0.7595	NPC306441
Intermediate Similarity	0.7595	NPC472336
Intermediate Similarity	0.7595	NPC197166
Intermediate Similarity	0.7595	NPC472334
Intermediate Similarity	0.7595	NPC302701
Intermediate Similarity	0.7595	NPC230734
Intermediate Similarity	0.7595	NPC269091
Intermediate Similarity	0.7595	NPC474639
Intermediate Similarity	0.7595	NPC227503
Intermediate Similarity	0.7595	NPC471719
Intermediate Similarity	0.7595	NPC172818
Intermediate Similarity	0.7595	NPC25695
Intermediate Similarity	0.7595	NPC16435
Intermediate Similarity	0.7593	NPC118385
Intermediate Similarity	0.7593	NPC172171
Intermediate Similarity	0.7593	NPC313414
Intermediate Similarity	0.7593	NPC239254
Intermediate Similarity	0.7593	NPC187774
Intermediate Similarity	0.7593	NPC472712
Intermediate Similarity	0.7593	NPC473046
Intermediate Similarity	0.7593	NPC472713
Intermediate Similarity	0.7582	NPC291847
Intermediate Similarity	0.7582	NPC169474
Intermediate Similarity	0.7582	NPC82679
Intermediate Similarity	0.7582	NPC282000
Intermediate Similarity	0.7582	NPC474119
Intermediate Similarity	0.7582	NPC124452
Intermediate Similarity	0.7582	NPC293054
Intermediate Similarity	0.7582	NPC159968
Intermediate Similarity	0.7582	NPC246620
Intermediate Similarity	0.7582	NPC191302
Intermediate Similarity	0.7582	NPC236791
Intermediate Similarity	0.7582	NPC74817
Intermediate Similarity	0.7582	NPC324112
Intermediate Similarity	0.758	NPC244983
Intermediate Similarity	0.758	NPC287745
Intermediate Similarity	0.758	NPC309744
Intermediate Similarity	0.758	NPC326095
Intermediate Similarity	0.7578	NPC189115
Intermediate Similarity	0.7578	NPC475084
Intermediate Similarity	0.7578	NPC469559
Intermediate Similarity	0.7578	NPC287124
Intermediate Similarity	0.7578	NPC41782
Intermediate Similarity	0.7576	NPC265473
Intermediate Similarity	0.7576	NPC276665
Intermediate Similarity	0.7574	NPC329640
Intermediate Similarity	0.7571	NPC244554
Intermediate Similarity	0.7566	NPC29477
Intermediate Similarity	0.7564	NPC470752
Intermediate Similarity	0.7564	NPC16208
Intermediate Similarity	0.7564	NPC35932
Intermediate Similarity	0.7564	NPC6451
Intermediate Similarity	0.7564	NPC184447
Intermediate Similarity	0.7564	NPC201587
Intermediate Similarity	0.7564	NPC7903
Intermediate Similarity	0.7564	NPC160991
Intermediate Similarity	0.7564	NPC253105
Intermediate Similarity	0.7562	NPC226547
Intermediate Similarity	0.7562	NPC291101

Drug Structure

NPD7975 OpenBabel08211712032D 51 52 0 0 1 0 0 0 0 0999 V2000 -0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 30 2 0 0 0 0 25 20 1 6 0 0 0 25 32 1 0 0 0 0 26 19 1 6 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 21 1 6 0 0 0 27 39 1 0 0 0 0 28 31 2 0 0 0 0 28 44 1 0 0 0 0 29 22 1 1 0 0 0 29 33 1 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 38 2 3 0 0 0 32 40 1 0 0 0 0 33 36 2 3 0 0 0 33 41 1 0 0 0 0 34 37 2 3 0 0 0 34 42 1 0 0 0 0 34 47 1 0 0 0 0 35 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007462
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	659.38
ALogP	1.1685
MLogP	3.99
XLogP	6.338
HDA	9
HBD	4
Rotatable Bonds	33
TPSA	164.15
RO5 Violation	2