NPASS drugs

Drug Information

Drug ID:	NPD7667
Drug Name:
Molecular Formula:	C32H29NO5
Canonical SMILES:	COc1ccc2c(c1OCc1ccccc1)C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O
Standard InCHI:	InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
Standard InCHIKey:	GHBCIXGRCZIPNQ-MHZLTWQESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7667

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	207
0.1-0.2	1040
0.2-0.3	2791
0.3-0.4	8147
0.4-0.5	4689
0.5-0.6	6716
0.6-0.7	6680
0.7-0.8	568
0.8-0.85	52
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	0.8306	NPC220961
Intermediate Similarity	0.8291	NPC38964
Intermediate Similarity	0.8209	NPC82056
Intermediate Similarity	0.8148	NPC475597
Intermediate Similarity	0.8148	NPC473716
Intermediate Similarity	0.8135	NPC475654
Intermediate Similarity	0.8065	NPC286119
Intermediate Similarity	0.8042	NPC237579
Intermediate Similarity	0.8033	NPC76682
Intermediate Similarity	0.8033	NPC227060
Intermediate Similarity	0.8033	NPC317145
Intermediate Similarity	0.8033	NPC198498
Intermediate Similarity	0.8033	NPC115284
Intermediate Similarity	0.8033	NPC276890
Intermediate Similarity	0.8033	NPC10908
Intermediate Similarity	0.8033	NPC63646
Intermediate Similarity	0.8033	NPC317439
Intermediate Similarity	0.8023	NPC247639
Intermediate Similarity	0.8023	NPC25084
Intermediate Similarity	0.8021	NPC290582
Intermediate Similarity	0.8021	NPC30779
Intermediate Similarity	0.8021	NPC223690
Intermediate Similarity	0.8021	NPC185639
Intermediate Similarity	0.8021	NPC7715
Intermediate Similarity	0.8021	NPC181796
Intermediate Similarity	0.8021	NPC104196
Intermediate Similarity	0.8021	NPC285931
Intermediate Similarity	0.8021	NPC54654
Intermediate Similarity	0.8021	NPC279228
Intermediate Similarity	0.8021	NPC271013
Intermediate Similarity	0.8021	NPC217748
Intermediate Similarity	0.8021	NPC229373
Intermediate Similarity	0.8021	NPC8836
Intermediate Similarity	0.8021	NPC222661
Intermediate Similarity	0.8021	NPC328155
Intermediate Similarity	0.8021	NPC258657
Intermediate Similarity	0.8021	NPC239824
Intermediate Similarity	0.8021	NPC251735
Intermediate Similarity	0.8021	NPC49075
Intermediate Similarity	0.8021	NPC15414
Intermediate Similarity	0.8021	NPC290005
Intermediate Similarity	0.8021	NPC42663
Intermediate Similarity	0.8021	NPC90998
Intermediate Similarity	0.8021	NPC182052
Intermediate Similarity	0.8021	NPC311973
Intermediate Similarity	0.8011	NPC317272
Intermediate Similarity	0.8011	NPC240841
Intermediate Similarity	0.8011	NPC268503
Intermediate Similarity	0.8011	NPC42549
Intermediate Similarity	0.8011	NPC250846
Intermediate Similarity	0.8011	NPC256012
Intermediate Similarity	0.8	NPC241704
Intermediate Similarity	0.7989	NPC12424
Intermediate Similarity	0.7989	NPC41376
Intermediate Similarity	0.7989	NPC129518
Intermediate Similarity	0.7989	NPC251580
Intermediate Similarity	0.7979	NPC274716
Intermediate Similarity	0.7979	NPC254441
Intermediate Similarity	0.7979	NPC167116
Intermediate Similarity	0.7937	NPC95426
Intermediate Similarity	0.7937	NPC302245
Intermediate Similarity	0.7937	NPC16357
Intermediate Similarity	0.7927	NPC477258
Intermediate Similarity	0.7914	NPC32154
Intermediate Similarity	0.7906	NPC206900
Intermediate Similarity	0.7903	NPC293093
Intermediate Similarity	0.7903	NPC222524
Intermediate Similarity	0.7897	NPC267414
Intermediate Similarity	0.7895	NPC139783
Intermediate Similarity	0.7895	NPC65312
Intermediate Similarity	0.7895	NPC212237
Intermediate Similarity	0.7895	NPC116465
Intermediate Similarity	0.788	NPC164608
Intermediate Similarity	0.7857	NPC242728
Intermediate Similarity	0.7853	NPC64140
Intermediate Similarity	0.7853	NPC22115
Intermediate Similarity	0.7853	NPC275680
Intermediate Similarity	0.7853	NPC174122
Intermediate Similarity	0.7853	NPC208890
Intermediate Similarity	0.7835	NPC149962
Intermediate Similarity	0.7831	NPC299990
Intermediate Similarity	0.7831	NPC73492
Intermediate Similarity	0.7824	NPC24260
Intermediate Similarity	0.7819	NPC243454
Intermediate Similarity	0.7819	NPC475479
Intermediate Similarity	0.7812	NPC175890
Intermediate Similarity	0.7812	NPC274661
Intermediate Similarity	0.7812	NPC11296
Intermediate Similarity	0.7812	NPC82457
Intermediate Similarity	0.7812	NPC48490
Intermediate Similarity	0.7802	NPC475393
Intermediate Similarity	0.7801	NPC234069
Intermediate Similarity	0.7801	NPC230098
Intermediate Similarity	0.7796	NPC2314
Intermediate Similarity	0.7795	NPC144314
Intermediate Similarity	0.7795	NPC66909
Intermediate Similarity	0.7784	NPC471563
Intermediate Similarity	0.7778	NPC195538
Intermediate Similarity	0.7778	NPC239584
Intermediate Similarity	0.7778	NPC115906
Intermediate Similarity	0.7773	NPC315914
Intermediate Similarity	0.7772	NPC318805
Intermediate Similarity	0.7772	NPC150879
Intermediate Similarity	0.7772	NPC60295
Intermediate Similarity	0.7772	NPC41122
Intermediate Similarity	0.7772	NPC191132
Intermediate Similarity	0.776	NPC169743
Intermediate Similarity	0.7755	NPC215098
Intermediate Similarity	0.7755	NPC124302
Intermediate Similarity	0.7755	NPC50548
Intermediate Similarity	0.7755	NPC46744
Intermediate Similarity	0.7755	NPC14622
Intermediate Similarity	0.7755	NPC73020
Intermediate Similarity	0.7755	NPC70290
Intermediate Similarity	0.7744	NPC470646
Intermediate Similarity	0.7742	NPC108434
Intermediate Similarity	0.7742	NPC475215
Intermediate Similarity	0.7742	NPC227683
Intermediate Similarity	0.7737	NPC116284
Intermediate Similarity	0.7737	NPC138083
Intermediate Similarity	0.7737	NPC476202
Intermediate Similarity	0.7732	NPC478093
Intermediate Similarity	0.773	NPC204908
Intermediate Similarity	0.773	NPC83198
Intermediate Similarity	0.7727	NPC7467
Intermediate Similarity	0.7716	NPC123859
Intermediate Similarity	0.7713	NPC474470
Intermediate Similarity	0.7713	NPC32064
Intermediate Similarity	0.7708	NPC169387
Intermediate Similarity	0.7708	NPC477259
Intermediate Similarity	0.7704	NPC234318
Intermediate Similarity	0.7704	NPC24228
Intermediate Similarity	0.7696	NPC302275
Intermediate Similarity	0.7692	NPC478092
Intermediate Similarity	0.7692	NPC256124
Intermediate Similarity	0.7692	NPC473589
Intermediate Similarity	0.7692	NPC478091
Intermediate Similarity	0.7692	NPC85381
Intermediate Similarity	0.7692	NPC30182
Intermediate Similarity	0.768	NPC476572
Intermediate Similarity	0.7677	NPC72788
Intermediate Similarity	0.7677	NPC120671
Intermediate Similarity	0.7677	NPC226652
Intermediate Similarity	0.7677	NPC314100
Intermediate Similarity	0.7676	NPC117188
Intermediate Similarity	0.7676	NPC205421
Intermediate Similarity	0.7676	NPC81218
Intermediate Similarity	0.7676	NPC145832
Intermediate Similarity	0.7676	NPC158376
Intermediate Similarity	0.7676	NPC474931
Intermediate Similarity	0.7676	NPC306555
Intermediate Similarity	0.7676	NPC12053
Intermediate Similarity	0.7672	NPC148693
Intermediate Similarity	0.7672	NPC118633
Intermediate Similarity	0.7672	NPC294790
Intermediate Similarity	0.767	NPC16107
Intermediate Similarity	0.767	NPC476144
Intermediate Similarity	0.767	NPC51957
Intermediate Similarity	0.767	NPC106295
Intermediate Similarity	0.767	NPC210437
Intermediate Similarity	0.767	NPC476151
Intermediate Similarity	0.7668	NPC29531
Intermediate Similarity	0.7667	NPC189266
Intermediate Similarity	0.7667	NPC54379
Intermediate Similarity	0.7667	NPC99659
Intermediate Similarity	0.7667	NPC295691
Intermediate Similarity	0.7667	NPC5238
Intermediate Similarity	0.7667	NPC204828
Intermediate Similarity	0.7667	NPC469817
Intermediate Similarity	0.7667	NPC127674
Intermediate Similarity	0.7667	NPC193949
Intermediate Similarity	0.7667	NPC249797
Intermediate Similarity	0.7667	NPC278799
Intermediate Similarity	0.7667	NPC207757
Intermediate Similarity	0.7667	NPC276588
Intermediate Similarity	0.7667	NPC172765
Intermediate Similarity	0.7667	NPC184026
Intermediate Similarity	0.7667	NPC325871
Intermediate Similarity	0.7667	NPC2413
Intermediate Similarity	0.7667	NPC110416
Intermediate Similarity	0.7667	NPC39701
Intermediate Similarity	0.7665	NPC83019
Intermediate Similarity	0.7663	NPC477563
Intermediate Similarity	0.7663	NPC78222
Intermediate Similarity	0.7663	NPC306843
Intermediate Similarity	0.7663	NPC196447
Intermediate Similarity	0.7663	NPC13504
Intermediate Similarity	0.7663	NPC253043
Intermediate Similarity	0.7663	NPC96603
Intermediate Similarity	0.7663	NPC212794
Intermediate Similarity	0.7663	NPC136508
Intermediate Similarity	0.7657	NPC185838
Intermediate Similarity	0.7656	NPC249996
Intermediate Similarity	0.765	NPC60186
Intermediate Similarity	0.7644	NPC248642
Intermediate Similarity	0.7638	NPC254045
Intermediate Similarity	0.7638	NPC151470
Intermediate Similarity	0.7638	NPC64576
Intermediate Similarity	0.7638	NPC201055
Intermediate Similarity	0.7634	NPC241055

Drug Structure

NPD7667 OpenBabel08211712032D 39 43 0 0 1 0 0 0 0 0999 V2000 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -6.0622 -1.5000 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 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -2.0000 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 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 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 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 27 32 1 1 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 37 1 0 0 0 0 29 31 1 0 0 0 0 30 38 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000730
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9937291
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.20
ALogP	-1.2967
MLogP	4.32
XLogP	9.829
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	76.07
RO5 Violation	1