NPASS drugs

Drug Information

Drug ID:	NPD7487
Drug Name:	Org-31710
Molecular Formula:	C30H39NO2
Canonical SMILES:	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3C[C@H](C2=C1)C)CC[C@]14CCCO1)C)c1ccc(cc1)N(C)C
Standard InCHI:	InChI=1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1
Standard InCHIKey:	HFDGABTZPISMDD-IEVXGSBISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7487

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	146
0.1-0.2	916
0.2-0.3	1963
0.3-0.4	6303
0.4-0.5	17278
0.5-0.6	3846
0.6-0.7	410
0.7-0.8	28
0.8-0.85	0
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	0.7484	NPC212799
Intermediate Similarity	0.7368	NPC315051
Intermediate Similarity	0.7254	NPC226143
Intermediate Similarity	0.7239	NPC315368
Intermediate Similarity	0.7239	NPC225319
Intermediate Similarity	0.7195	NPC99632
Intermediate Similarity	0.7195	NPC282339
Intermediate Similarity	0.7179	NPC311330
Intermediate Similarity	0.7143	NPC478076
Intermediate Similarity	0.7134	NPC248117
Intermediate Similarity	0.7126	NPC473484
Intermediate Similarity	0.7117	NPC113946
Intermediate Similarity	0.7101	NPC139085
Intermediate Similarity	0.7101	NPC214626
Intermediate Similarity	0.7101	NPC251212
Intermediate Similarity	0.7091	NPC293458
Intermediate Similarity	0.7073	NPC193410
Intermediate Similarity	0.703	NPC201424
Intermediate Similarity	0.7024	NPC223595
Intermediate Similarity	0.7024	NPC224970
Intermediate Similarity	0.7024	NPC167724
Intermediate Similarity	0.7018	NPC203202
Intermediate Similarity	0.7018	NPC264482
Intermediate Similarity	0.7012	NPC61013
Intermediate Similarity	0.7012	NPC123241
Intermediate Similarity	0.7	NPC96901
Intermediate Similarity	0.7	NPC476425
Intermediate Similarity	0.7	NPC314431
Remote Similarity	0.6994	NPC114808
Remote Similarity	0.6982	NPC469915
Remote Similarity	0.6959	NPC470343
Remote Similarity	0.6959	NPC472244
Remote Similarity	0.6951	NPC29285
Remote Similarity	0.6946	NPC313757
Remote Similarity	0.6928	NPC73644
Remote Similarity	0.6908	NPC53044
Remote Similarity	0.6905	NPC472106
Remote Similarity	0.6894	NPC242000
Remote Similarity	0.6879	NPC260075
Remote Similarity	0.6879	NPC186669
Remote Similarity	0.6875	NPC470579
Remote Similarity	0.6867	NPC36495
Remote Similarity	0.6864	NPC279527
Remote Similarity	0.6864	NPC214960
Remote Similarity	0.6859	NPC153007
Remote Similarity	0.6849	NPC112373
Remote Similarity	0.6849	NPC161956
Remote Similarity	0.6849	NPC258531
Remote Similarity	0.6846	NPC79698
Remote Similarity	0.6836	NPC52262
Remote Similarity	0.6831	NPC57051
Remote Similarity	0.6821	NPC150863
Remote Similarity	0.6821	NPC476441
Remote Similarity	0.6815	NPC472243
Remote Similarity	0.6815	NPC130251
Remote Similarity	0.681	NPC66936
Remote Similarity	0.6807	NPC104345
Remote Similarity	0.6803	NPC257490
Remote Similarity	0.6797	NPC473962
Remote Similarity	0.6786	NPC472101
Remote Similarity	0.6786	NPC472120
Remote Similarity	0.6786	NPC469741
Remote Similarity	0.6782	NPC476326
Remote Similarity	0.6781	NPC291962
Remote Similarity	0.6781	NPC177684
Remote Similarity	0.6776	NPC472245
Remote Similarity	0.6776	NPC280807
Remote Similarity	0.6772	NPC301760
Remote Similarity	0.677	NPC264589
Remote Similarity	0.677	NPC473541
Remote Similarity	0.6763	NPC329338
Remote Similarity	0.6763	NPC469726
Remote Similarity	0.6743	NPC99043
Remote Similarity	0.6743	NPC6974
Remote Similarity	0.6743	NPC218594
Remote Similarity	0.674	NPC25401
Remote Similarity	0.6738	NPC475223
Remote Similarity	0.6723	NPC159963
Remote Similarity	0.672	NPC475489
Remote Similarity	0.6705	NPC11149
Remote Similarity	0.6705	NPC307640
Remote Similarity	0.6702	NPC475448
Remote Similarity	0.6702	NPC246983
Remote Similarity	0.6687	NPC473297
Remote Similarity	0.6687	NPC308197
Remote Similarity	0.6686	NPC472117
Remote Similarity	0.6686	NPC176983
Remote Similarity	0.6686	NPC286871
Remote Similarity	0.6685	NPC97584
Remote Similarity	0.6667	NPC192533
Remote Similarity	0.6667	NPC14994
Remote Similarity	0.6648	NPC321211
Remote Similarity	0.6648	NPC322621
Remote Similarity	0.6647	NPC126676
Remote Similarity	0.6647	NPC469671
Remote Similarity	0.6646	NPC469560
Remote Similarity	0.6646	NPC282578
Remote Similarity	0.6628	NPC475248
Remote Similarity	0.6628	NPC63047
Remote Similarity	0.6627	NPC309531
Remote Similarity	0.6627	NPC143457
Remote Similarity	0.6627	NPC472102
Remote Similarity	0.6627	NPC474058
Remote Similarity	0.6625	NPC475128
Remote Similarity	0.6625	NPC472241
Remote Similarity	0.6624	NPC471123
Remote Similarity	0.6623	NPC126458
Remote Similarity	0.6609	NPC473743
Remote Similarity	0.6608	NPC475420
Remote Similarity	0.6606	NPC243756
Remote Similarity	0.6606	NPC475763
Remote Similarity	0.6605	NPC116519
Remote Similarity	0.6604	NPC243162
Remote Similarity	0.6593	NPC22689
Remote Similarity	0.6593	NPC105055
Remote Similarity	0.659	NPC472118
Remote Similarity	0.6588	NPC253667
Remote Similarity	0.6588	NPC35510
Remote Similarity	0.6584	NPC469537
Remote Similarity	0.6579	NPC119326
Remote Similarity	0.6575	NPC181928
Remote Similarity	0.6573	NPC476428
Remote Similarity	0.6566	NPC122106
Remote Similarity	0.6562	NPC186284
Remote Similarity	0.6562	NPC22082
Remote Similarity	0.6559	NPC162440
Remote Similarity	0.6556	NPC49184
Remote Similarity	0.6552	NPC126492
Remote Similarity	0.6541	NPC198205
Remote Similarity	0.6541	NPC21483
Remote Similarity	0.6534	NPC475427
Remote Similarity	0.6533	NPC39818
Remote Similarity	0.6527	NPC200743
Remote Similarity	0.6522	NPC471516
Remote Similarity	0.6517	NPC286994
Remote Similarity	0.6514	NPC473880
Remote Similarity	0.6514	NPC285622
Remote Similarity	0.6512	NPC470069
Remote Similarity	0.6512	NPC52059
Remote Similarity	0.6509	NPC222029
Remote Similarity	0.6507	NPC473573
Remote Similarity	0.6503	NPC472242
Remote Similarity	0.6503	NPC260194
Remote Similarity	0.6503	NPC473298
Remote Similarity	0.6491	NPC472121
Remote Similarity	0.6491	NPC476750
Remote Similarity	0.6488	NPC161827
Remote Similarity	0.6474	NPC472114
Remote Similarity	0.6474	NPC472115
Remote Similarity	0.6471	NPC198390
Remote Similarity	0.6471	NPC471122
Remote Similarity	0.6467	NPC103292
Remote Similarity	0.6464	NPC472209
Remote Similarity	0.6452	NPC221687
Remote Similarity	0.6443	NPC284102
Remote Similarity	0.6442	NPC314186
Remote Similarity	0.6436	NPC112752
Remote Similarity	0.6436	NPC311054
Remote Similarity	0.6436	NPC477044
Remote Similarity	0.6436	NPC477041
Remote Similarity	0.6429	NPC99428
Remote Similarity	0.6424	NPC476757
Remote Similarity	0.6424	NPC94602
Remote Similarity	0.6419	NPC61651
Remote Similarity	0.6417	NPC473375
Remote Similarity	0.6417	NPC97100
Remote Similarity	0.6414	NPC469547
Remote Similarity	0.6412	NPC153694
Remote Similarity	0.6412	NPC211525
Remote Similarity	0.641	NPC316746
Remote Similarity	0.641	NPC314098
Remote Similarity	0.641	NPC231382
Remote Similarity	0.6407	NPC154602
Remote Similarity	0.6406	NPC329833
Remote Similarity	0.6405	NPC474926
Remote Similarity	0.6402	NPC107828
Remote Similarity	0.6402	NPC90358
Remote Similarity	0.64	NPC179605
Remote Similarity	0.64	NPC279385
Remote Similarity	0.6395	NPC476231
Remote Similarity	0.6393	NPC21425
Remote Similarity	0.6387	NPC116057
Remote Similarity	0.6387	NPC123019
Remote Similarity	0.6387	NPC209389
Remote Similarity	0.6384	NPC475097
Remote Similarity	0.6383	NPC474695
Remote Similarity	0.638	NPC473922
Remote Similarity	0.6379	NPC278887
Remote Similarity	0.6374	NPC97380
Remote Similarity	0.6374	NPC63210
Remote Similarity	0.6374	NPC476095
Remote Similarity	0.6374	NPC259626
Remote Similarity	0.6374	NPC310403
Remote Similarity	0.6374	NPC263709
Remote Similarity	0.6374	NPC148468
Remote Similarity	0.6374	NPC243673
Remote Similarity	0.6369	NPC285381
Remote Similarity	0.6368	NPC67904
Remote Similarity	0.6368	NPC138830
Remote Similarity	0.6368	NPC470279

Drug Structure

NPD7487 OpenBabel08211712022D 33 38 0 0 1 0 0 0 0 0999 V2000 -5.4800 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -5.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -5.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0159 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 0.2444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0159 -1.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0159 0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8819 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0159 -5.2556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -2.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 20 2 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 19 1 1 6 0 0 0 19 24 1 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 25 16 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 20 1 6 0 0 0 26 28 1 0 0 0 0 27 29 1 6 0 0 0 29 30 1 1 0 0 0 30 13 1 1 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016114
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	445.30
ALogP	0.9344
MLogP	4.43
XLogP	5.815
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	29.54
RO5 Violation	1