NPASS drugs

Drug Information

Drug ID:	NPD6705
Drug Name:	TRO-40303
Molecular Formula:	C26H47NO2
Canonical SMILES:	OCCC[C@@]1(C)/C(=N/O)/CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C
Standard InCHI:	InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1
Standard InCHIKey:	OBKBVSFXEIFOMS-YVABUZGXSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6705

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	45
0.1-0.2	1573
0.2-0.3	15611
0.3-0.4	6427
0.4-0.5	4899
0.5-0.6	1869
0.6-0.7	431
0.7-0.8	34
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	NPC476735
Intermediate Similarity	0.7692	NPC192456
Intermediate Similarity	0.7536	NPC114891
Intermediate Similarity	0.7391	NPC71460
Intermediate Similarity	0.7391	NPC218585
Intermediate Similarity	0.7391	NPC148174
Intermediate Similarity	0.7324	NPC475943
Intermediate Similarity	0.7324	NPC243469
Intermediate Similarity	0.7324	NPC190827
Intermediate Similarity	0.7324	NPC472946
Intermediate Similarity	0.7284	NPC323180
Intermediate Similarity	0.7222	NPC142712
Intermediate Similarity	0.7195	NPC175419
Intermediate Similarity	0.7183	NPC167995
Intermediate Similarity	0.7183	NPC281540
Intermediate Similarity	0.7183	NPC118937
Intermediate Similarity	0.7183	NPC159654
Intermediate Similarity	0.7183	NPC69149
Intermediate Similarity	0.7123	NPC48079
Intermediate Similarity	0.7123	NPC473230
Intermediate Similarity	0.7123	NPC475884
Intermediate Similarity	0.7123	NPC63190
Intermediate Similarity	0.7083	NPC473276
Intermediate Similarity	0.7083	NPC474380
Intermediate Similarity	0.7083	NPC41577
Intermediate Similarity	0.7073	NPC246956
Intermediate Similarity	0.7059	NPC135438
Intermediate Similarity	0.7042	NPC236099
Intermediate Similarity	0.7042	NPC249078
Intermediate Similarity	0.7042	NPC209686
Intermediate Similarity	0.7027	NPC472741
Intermediate Similarity	0.7024	NPC321340
Intermediate Similarity	0.7024	NPC119633
Intermediate Similarity	0.7024	NPC171698
Intermediate Similarity	0.7024	NPC270957
Remote Similarity	0.6986	NPC44122
Remote Similarity	0.6957	NPC162685
Remote Similarity	0.6941	NPC320478
Remote Similarity	0.6933	NPC254037
Remote Similarity	0.6933	NPC299948
Remote Similarity	0.6933	NPC470830
Remote Similarity	0.6933	NPC107919
Remote Similarity	0.6933	NPC252032
Remote Similarity	0.6933	NPC319671
Remote Similarity	0.6933	NPC129829
Remote Similarity	0.6933	NPC99264
Remote Similarity	0.6933	NPC469941
Remote Similarity	0.6933	NPC477820
Remote Similarity	0.6933	NPC66407
Remote Similarity	0.6933	NPC476734
Remote Similarity	0.6933	NPC241085
Remote Similarity	0.686	NPC283751
Remote Similarity	0.6857	NPC95958
Remote Similarity	0.6849	NPC476737
Remote Similarity	0.6849	NPC27243
Remote Similarity	0.6842	NPC282454
Remote Similarity	0.6842	NPC192192
Remote Similarity	0.6842	NPC232925
Remote Similarity	0.6842	NPC63588
Remote Similarity	0.6842	NPC477929
Remote Similarity	0.6842	NPC251201
Remote Similarity	0.6842	NPC231945
Remote Similarity	0.6829	NPC109533
Remote Similarity	0.6824	NPC323958
Remote Similarity	0.6812	NPC236588
Remote Similarity	0.68	NPC160209
Remote Similarity	0.68	NPC474756
Remote Similarity	0.6753	NPC195530
Remote Similarity	0.6753	NPC187471
Remote Similarity	0.6753	NPC320549
Remote Similarity	0.6753	NPC157777
Remote Similarity	0.6753	NPC478103
Remote Similarity	0.6753	NPC473279
Remote Similarity	0.6753	NPC151018
Remote Similarity	0.6753	NPC470071
Remote Similarity	0.6753	NPC1340
Remote Similarity	0.6753	NPC100586
Remote Similarity	0.6753	NPC58057
Remote Similarity	0.6753	NPC127094
Remote Similarity	0.6753	NPC109457
Remote Similarity	0.6753	NPC131506
Remote Similarity	0.6753	NPC252182
Remote Similarity	0.6753	NPC157422
Remote Similarity	0.6753	NPC156277
Remote Similarity	0.6705	NPC133995
Remote Similarity	0.6705	NPC247891
Remote Similarity	0.6705	NPC159390
Remote Similarity	0.6667	NPC470610
Remote Similarity	0.6667	NPC185547
Remote Similarity	0.6667	NPC3025
Remote Similarity	0.6667	NPC280710
Remote Similarity	0.6667	NPC472341
Remote Similarity	0.6667	NPC473238
Remote Similarity	0.6667	NPC232112
Remote Similarity	0.6667	NPC95804
Remote Similarity	0.6667	NPC310766
Remote Similarity	0.6667	NPC317363
Remote Similarity	0.6667	NPC243985
Remote Similarity	0.6667	NPC153719
Remote Similarity	0.663	NPC240650
Remote Similarity	0.6623	NPC477850
Remote Similarity	0.6582	NPC280026
Remote Similarity	0.6582	NPC48795
Remote Similarity	0.6582	NPC228994
Remote Similarity	0.6582	NPC478130
Remote Similarity	0.6582	NPC192501
Remote Similarity	0.6582	NPC167702
Remote Similarity	0.6582	NPC477508
Remote Similarity	0.6582	NPC477930
Remote Similarity	0.6582	NPC254340
Remote Similarity	0.6582	NPC472945
Remote Similarity	0.6582	NPC472944
Remote Similarity	0.6582	NPC304499
Remote Similarity	0.6582	NPC472854
Remote Similarity	0.6582	NPC10476
Remote Similarity	0.6538	NPC469940
Remote Similarity	0.6538	NPC111234
Remote Similarity	0.6538	NPC473267
Remote Similarity	0.6538	NPC8004
Remote Similarity	0.6538	NPC127283
Remote Similarity	0.6533	NPC42060
Remote Similarity	0.65	NPC185536
Remote Similarity	0.65	NPC270306
Remote Similarity	0.65	NPC231256
Remote Similarity	0.65	NPC230704
Remote Similarity	0.65	NPC178383
Remote Similarity	0.65	NPC70982
Remote Similarity	0.65	NPC231680
Remote Similarity	0.65	NPC104387
Remote Similarity	0.65	NPC174964
Remote Similarity	0.65	NPC3403
Remote Similarity	0.65	NPC158208
Remote Similarity	0.65	NPC21220
Remote Similarity	0.65	NPC27349
Remote Similarity	0.65	NPC24014
Remote Similarity	0.65	NPC243027
Remote Similarity	0.65	NPC91387
Remote Similarity	0.65	NPC212733
Remote Similarity	0.65	NPC97534
Remote Similarity	0.65	NPC317242
Remote Similarity	0.65	NPC195155
Remote Similarity	0.65	NPC103822
Remote Similarity	0.65	NPC125767
Remote Similarity	0.65	NPC240235
Remote Similarity	0.65	NPC212879
Remote Similarity	0.65	NPC273366
Remote Similarity	0.65	NPC196136
Remote Similarity	0.6494	NPC213178
Remote Similarity	0.6494	NPC321732
Remote Similarity	0.6494	NPC131892
Remote Similarity	0.6494	NPC327728
Remote Similarity	0.6494	NPC64466
Remote Similarity	0.6494	NPC324607
Remote Similarity	0.6494	NPC6120
Remote Similarity	0.6456	NPC474140
Remote Similarity	0.6456	NPC195489
Remote Similarity	0.6456	NPC472506
Remote Similarity	0.6438	NPC147524
Remote Similarity	0.642	NPC78067
Remote Similarity	0.642	NPC472487
Remote Similarity	0.642	NPC321381
Remote Similarity	0.642	NPC14112
Remote Similarity	0.642	NPC475742
Remote Similarity	0.642	NPC278091
Remote Similarity	0.642	NPC321016
Remote Similarity	0.642	NPC91573
Remote Similarity	0.642	NPC477602
Remote Similarity	0.642	NPC472486
Remote Similarity	0.642	NPC470145
Remote Similarity	0.642	NPC477601
Remote Similarity	0.642	NPC5767
Remote Similarity	0.642	NPC86305
Remote Similarity	0.642	NPC163597
Remote Similarity	0.642	NPC93662
Remote Similarity	0.642	NPC477932
Remote Similarity	0.642	NPC473916
Remote Similarity	0.642	NPC107059
Remote Similarity	0.642	NPC477933
Remote Similarity	0.642	NPC4209
Remote Similarity	0.641	NPC476731
Remote Similarity	0.641	NPC45296
Remote Similarity	0.64	NPC260116
Remote Similarity	0.64	NPC477603
Remote Similarity	0.64	NPC80463
Remote Similarity	0.6377	NPC32222
Remote Similarity	0.6377	NPC202146
Remote Similarity	0.6375	NPC192638
Remote Similarity	0.6375	NPC5046
Remote Similarity	0.6375	NPC62657
Remote Similarity	0.6375	NPC476736
Remote Similarity	0.6375	NPC25511
Remote Similarity	0.6375	NPC196358
Remote Similarity	0.6375	NPC308440
Remote Similarity	0.6375	NPC145552
Remote Similarity	0.6375	NPC472503
Remote Similarity	0.6375	NPC49168
Remote Similarity	0.6375	NPC475458
Remote Similarity	0.6375	NPC254509
Remote Similarity	0.6364	NPC473225
Remote Similarity	0.6351	NPC292419

Drug Structure

NPD6705 OpenBabel08211710072D 31 33 0 0 1 0 0 0 0 0999 V2000 5.7633 5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 3.5032 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 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 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 -1.0000 -0.0000 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 5.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 2.7601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 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 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 25 1 0 0 0 0 17 28 1 0 0 0 0 19 3 1 1 0 0 0 19 21 1 0 0 0 0 20 10 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 1 0 0 0 22 25 1 1 0 0 0 23 26 1 1 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 4 1 1 0 0 0 26 5 1 1 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009042
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	405.36
ALogP	1.2883
MLogP	3.99
XLogP	9.275
HDA	1
HBD	2
Rotatable Bonds	15
TPSA	52.82
RO5 Violation	1