NPASS drugs

Drug Information

Drug ID:	NPD7831
Drug Name:	Sr16234
Molecular Formula:	C33H47NO3.C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(Cc1ccc(c(c1)OC)OCC[C@H]1CCC2[C@]1(C)CCC1C2[C@H](C)Cc2c1ccc(c2)O)CC
Standard InCHI:	InChI=1S/C33H47NO3.C6H8O7/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,28?,29?,32?,33-;/m1./s1
Standard InCHIKey:	VOHOCSJONOJOSD-RQIKCBEZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7831

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	194
0.1-0.2	1145
0.2-0.3	2553
0.3-0.4	7617
0.4-0.5	5438
0.5-0.6	8973
0.6-0.7	4182
0.7-0.8	671
0.8-0.85	110
0.85-0.9	7
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
High Similarity	0.8528	NPC240841
High Similarity	0.8528	NPC42549
High Similarity	0.8528	NPC268503
High Similarity	0.8528	NPC250846
High Similarity	0.8528	NPC256012
High Similarity	0.8528	NPC317272
High Similarity	0.8506	NPC185838
Intermediate Similarity	0.8397	NPC191376
Intermediate Similarity	0.8397	NPC321505
Intermediate Similarity	0.8397	NPC476151
Intermediate Similarity	0.8397	NPC179825
Intermediate Similarity	0.8365	NPC26601
Intermediate Similarity	0.8354	NPC134858
Intermediate Similarity	0.8344	NPC24233
Intermediate Similarity	0.8344	NPC135538
Intermediate Similarity	0.8344	NPC147390
Intermediate Similarity	0.8344	NPC246587
Intermediate Similarity	0.8344	NPC476571
Intermediate Similarity	0.8344	NPC428
Intermediate Similarity	0.8323	NPC247639
Intermediate Similarity	0.8323	NPC25084
Intermediate Similarity	0.8293	NPC233650
Intermediate Similarity	0.8291	NPC477565
Intermediate Similarity	0.8291	NPC103379
Intermediate Similarity	0.8282	NPC27410
Intermediate Similarity	0.8282	NPC166014
Intermediate Similarity	0.8282	NPC18402
Intermediate Similarity	0.8272	NPC129603
Intermediate Similarity	0.8272	NPC78359
Intermediate Similarity	0.8272	NPC65490
Intermediate Similarity	0.8272	NPC40389
Intermediate Similarity	0.8272	NPC315707
Intermediate Similarity	0.8272	NPC148014
Intermediate Similarity	0.8253	NPC210140
Intermediate Similarity	0.8239	NPC220858
Intermediate Similarity	0.8239	NPC192768
Intermediate Similarity	0.8239	NPC97221
Intermediate Similarity	0.8239	NPC151895
Intermediate Similarity	0.8239	NPC88249
Intermediate Similarity	0.8232	NPC60186
Intermediate Similarity	0.8214	NPC475215
Intermediate Similarity	0.8214	NPC108434
Intermediate Similarity	0.821	NPC186063
Intermediate Similarity	0.821	NPC147091
Intermediate Similarity	0.8193	NPC124657
Intermediate Similarity	0.8182	NPC314682
Intermediate Similarity	0.8176	NPC60538
Intermediate Similarity	0.8176	NPC219162
Intermediate Similarity	0.8176	NPC207824
Intermediate Similarity	0.8148	NPC204828
Intermediate Similarity	0.8148	NPC5238
Intermediate Similarity	0.8148	NPC249797
Intermediate Similarity	0.8148	NPC110416
Intermediate Similarity	0.8148	NPC469817
Intermediate Similarity	0.8148	NPC207757
Intermediate Similarity	0.8148	NPC295691
Intermediate Similarity	0.8148	NPC193949
Intermediate Similarity	0.8148	NPC39701
Intermediate Similarity	0.8148	NPC127674
Intermediate Similarity	0.8148	NPC172765
Intermediate Similarity	0.8148	NPC54379
Intermediate Similarity	0.8148	NPC278799
Intermediate Similarity	0.8148	NPC189266
Intermediate Similarity	0.8148	NPC2413
Intermediate Similarity	0.8148	NPC184026
Intermediate Similarity	0.8148	NPC276588
Intermediate Similarity	0.8144	NPC298979
Intermediate Similarity	0.8144	NPC150879
Intermediate Similarity	0.8137	NPC82285
Intermediate Similarity	0.8137	NPC133011
Intermediate Similarity	0.8129	NPC474915
Intermediate Similarity	0.8129	NPC188163
Intermediate Similarity	0.8129	NPC213206
Intermediate Similarity	0.8129	NPC328750
Intermediate Similarity	0.8125	NPC274026
Intermediate Similarity	0.8105	NPC131204
Intermediate Similarity	0.8105	NPC301050
Intermediate Similarity	0.8095	NPC470324
Intermediate Similarity	0.8075	NPC76213
Intermediate Similarity	0.8075	NPC277669
Intermediate Similarity	0.8075	NPC326316
Intermediate Similarity	0.8075	NPC81733
Intermediate Similarity	0.8072	NPC324144
Intermediate Similarity	0.8072	NPC475393
Intermediate Similarity	0.8063	NPC92541
Intermediate Similarity	0.8054	NPC172403
Intermediate Similarity	0.805	NPC90844
Intermediate Similarity	0.805	NPC253883
Intermediate Similarity	0.805	NPC95075
Intermediate Similarity	0.8036	NPC81218
Intermediate Similarity	0.8036	NPC12053
Intermediate Similarity	0.8036	NPC117188
Intermediate Similarity	0.8036	NPC205421
Intermediate Similarity	0.8036	NPC145832
Intermediate Similarity	0.8036	NPC474931
Intermediate Similarity	0.8036	NPC158376
Intermediate Similarity	0.8036	NPC306555
Intermediate Similarity	0.8035	NPC286119
Intermediate Similarity	0.8025	NPC128019
Intermediate Similarity	0.8025	NPC136860
Intermediate Similarity	0.8025	NPC476567
Intermediate Similarity	0.8024	NPC196447
Intermediate Similarity	0.8024	NPC477563
Intermediate Similarity	0.8024	NPC306843
Intermediate Similarity	0.8024	NPC212794
Intermediate Similarity	0.8024	NPC96603
Intermediate Similarity	0.8024	NPC13504
Intermediate Similarity	0.8024	NPC78222
Intermediate Similarity	0.8024	NPC136508
Intermediate Similarity	0.8024	NPC253043
Intermediate Similarity	0.8	NPC111485
Intermediate Similarity	0.8	NPC95426
Intermediate Similarity	0.8	NPC16357
Intermediate Similarity	0.8	NPC302245
Intermediate Similarity	0.8	NPC130941
Intermediate Similarity	0.8	NPC476331
Intermediate Similarity	0.8	NPC7467
Intermediate Similarity	0.7989	NPC229373
Intermediate Similarity	0.7989	NPC251735
Intermediate Similarity	0.7989	NPC54654
Intermediate Similarity	0.7989	NPC328155
Intermediate Similarity	0.7989	NPC271013
Intermediate Similarity	0.7989	NPC8836
Intermediate Similarity	0.7989	NPC290582
Intermediate Similarity	0.7989	NPC104196
Intermediate Similarity	0.7989	NPC42663
Intermediate Similarity	0.7989	NPC222661
Intermediate Similarity	0.7989	NPC181796
Intermediate Similarity	0.7989	NPC49075
Intermediate Similarity	0.7989	NPC279228
Intermediate Similarity	0.7989	NPC258657
Intermediate Similarity	0.7989	NPC217748
Intermediate Similarity	0.7989	NPC7715
Intermediate Similarity	0.7989	NPC182052
Intermediate Similarity	0.7989	NPC15414
Intermediate Similarity	0.7989	NPC290005
Intermediate Similarity	0.7989	NPC185639
Intermediate Similarity	0.7989	NPC239824
Intermediate Similarity	0.7989	NPC223690
Intermediate Similarity	0.7989	NPC90998
Intermediate Similarity	0.7989	NPC285931
Intermediate Similarity	0.7989	NPC311973
Intermediate Similarity	0.7989	NPC30779
Intermediate Similarity	0.7988	NPC180756
Intermediate Similarity	0.7988	NPC323443
Intermediate Similarity	0.7976	NPC35627
Intermediate Similarity	0.7976	NPC476573
Intermediate Similarity	0.7976	NPC81247
Intermediate Similarity	0.7975	NPC2295
Intermediate Similarity	0.7975	NPC477564
Intermediate Similarity	0.7966	NPC206900
Intermediate Similarity	0.7964	NPC124433
Intermediate Similarity	0.7964	NPC1229
Intermediate Similarity	0.7964	NPC293871
Intermediate Similarity	0.7955	NPC139783
Intermediate Similarity	0.7955	NPC65312
Intermediate Similarity	0.7952	NPC249274
Intermediate Similarity	0.7952	NPC205167
Intermediate Similarity	0.7947	NPC160193
Intermediate Similarity	0.7943	NPC274716
Intermediate Similarity	0.7943	NPC254441
Intermediate Similarity	0.7943	NPC167116
Intermediate Similarity	0.7941	NPC476751
Intermediate Similarity	0.7937	NPC476144
Intermediate Similarity	0.7937	NPC144863
Intermediate Similarity	0.7937	NPC210437
Intermediate Similarity	0.7937	NPC106295
Intermediate Similarity	0.7937	NPC51957
Intermediate Similarity	0.7937	NPC16107
Intermediate Similarity	0.7935	NPC193528
Intermediate Similarity	0.7925	NPC130926
Intermediate Similarity	0.7917	NPC238530
Intermediate Similarity	0.7917	NPC276944
Intermediate Similarity	0.7917	NPC4138
Intermediate Similarity	0.7917	NPC121275
Intermediate Similarity	0.7917	NPC232514
Intermediate Similarity	0.7917	NPC169743
Intermediate Similarity	0.7917	NPC284183
Intermediate Similarity	0.791	NPC275680
Intermediate Similarity	0.791	NPC22115
Intermediate Similarity	0.7892	NPC477080
Intermediate Similarity	0.7892	NPC118804
Intermediate Similarity	0.7888	NPC475959
Intermediate Similarity	0.7882	NPC204908
Intermediate Similarity	0.7882	NPC83198
Intermediate Similarity	0.7877	NPC478093
Intermediate Similarity	0.7871	NPC42793
Intermediate Similarity	0.7871	NPC231884
Intermediate Similarity	0.7871	NPC167944
Intermediate Similarity	0.7853	NPC52475
Intermediate Similarity	0.7853	NPC116465
Intermediate Similarity	0.7853	NPC212237
Intermediate Similarity	0.7844	NPC97072
Intermediate Similarity	0.7844	NPC266753
Intermediate Similarity	0.7844	NPC232924
Intermediate Similarity	0.7844	NPC306902
Intermediate Similarity	0.7844	NPC215829
Intermediate Similarity	0.7844	NPC160298
Intermediate Similarity	0.7844	NPC477559
Intermediate Similarity	0.7836	NPC118274

Drug Structure

NPD7831 OpenBabel08211712032D 55 58 0 0 1 0 0 0 0 0999 V2000 12.6194 -8.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7969 -6.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6002 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6440 -8.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8215 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 -6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 -0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -5.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -4.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 -5.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 -3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -5.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -3.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2696 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -1.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8707 -6.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -1.9714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3498 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -3.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.4444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7503 -1.9717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0729 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.4626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6000 -2.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2450 -7.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6248 -3.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6740 -3.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2610 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8950 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2610 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8950 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3950 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1271 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3950 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3950 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3950 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6629 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8950 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -6.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3950 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7969 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8950 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 36 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 33 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 3 1 1 0 0 0 22 32 1 0 0 0 0 24 27 1 0 0 0 0 25 33 1 6 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 28 32 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 36 1 0 0 0 0 33 4 1 6 0 0 0 35 51 1 0 0 0 0 38 40 1 0 0 0 0 38 43 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 41 46 2 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 42 48 2 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 45 52 1 0 0 0 0 47 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	505.36
ALogP	0.9346
MLogP	4.65
XLogP	9.768
HDA	1
HBD	1
Rotatable Bonds	15
TPSA	41.93
RO5 Violation	1