NPASS drugs

Drug Information

Drug ID:	NPD5958
Drug Name:	BM-17.0505
Molecular Formula:	C24H29ClO3
Canonical SMILES:	OC(=O)C(Oc1ccc(cc1)C1CCCC1)CCCCCc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C24H29ClO3/c25-21-14-10-18(11-15-21)6-2-1-3-9-23(24(26)27)28-22-16-12-20(13-17-22)19-7-4-5-8-19/h10-17,19,23H,1-9H2,(H,26,27)
Standard InCHIKey:	IBPKLRNZCCLAME-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5958

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	225
0.1-0.2	1049
0.2-0.3	2061
0.3-0.4	5439
0.4-0.5	8544
0.5-0.6	3732
0.6-0.7	9411
0.7-0.8	428
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	0.8014	NPC86087
Intermediate Similarity	0.797	NPC51345
Intermediate Similarity	0.7887	NPC241354
Intermediate Similarity	0.7862	NPC68779
Intermediate Similarity	0.7862	NPC176814
Intermediate Similarity	0.7862	NPC5310
Intermediate Similarity	0.7862	NPC4982
Intermediate Similarity	0.7862	NPC300776
Intermediate Similarity	0.7852	NPC182475
Intermediate Similarity	0.7746	NPC223807
Intermediate Similarity	0.7733	NPC253481
Intermediate Similarity	0.7733	NPC253722
Intermediate Similarity	0.7733	NPC31751
Intermediate Similarity	0.7714	NPC14141
Intermediate Similarity	0.7708	NPC30390
Intermediate Similarity	0.7687	NPC109241
Intermediate Similarity	0.7667	NPC100675
Intermediate Similarity	0.7655	NPC11173
Intermediate Similarity	0.7635	NPC90431
Intermediate Similarity	0.7635	NPC71638
Intermediate Similarity	0.7635	NPC64230
Intermediate Similarity	0.7632	NPC160378
Intermediate Similarity	0.7609	NPC264976
Intermediate Similarity	0.7606	NPC3221
Intermediate Similarity	0.76	NPC288452
Intermediate Similarity	0.76	NPC289690
Intermediate Similarity	0.7589	NPC473942
Intermediate Similarity	0.7569	NPC226661
Intermediate Similarity	0.7569	NPC217431
Intermediate Similarity	0.7568	NPC113295
Intermediate Similarity	0.755	NPC282291
Intermediate Similarity	0.755	NPC166137
Intermediate Similarity	0.755	NPC29599
Intermediate Similarity	0.7536	NPC293424
Intermediate Similarity	0.7534	NPC108553
Intermediate Similarity	0.7533	NPC284409
Intermediate Similarity	0.7518	NPC27198
Intermediate Similarity	0.7517	NPC473247
Intermediate Similarity	0.7516	NPC304956
Intermediate Similarity	0.7483	NPC147379
Intermediate Similarity	0.7483	NPC280767
Intermediate Similarity	0.7483	NPC273984
Intermediate Similarity	0.7483	NPC76453
Intermediate Similarity	0.7468	NPC53884
Intermediate Similarity	0.7468	NPC223185
Intermediate Similarity	0.7468	NPC258671
Intermediate Similarity	0.7467	NPC281780
Intermediate Similarity	0.7466	NPC475102
Intermediate Similarity	0.7465	NPC320287
Intermediate Similarity	0.7452	NPC158635
Intermediate Similarity	0.7452	NPC229882
Intermediate Similarity	0.7451	NPC273657
Intermediate Similarity	0.7451	NPC106920
Intermediate Similarity	0.7432	NPC205915
Intermediate Similarity	0.7431	NPC474476
Intermediate Similarity	0.7415	NPC198388
Intermediate Similarity	0.7413	NPC89630
Intermediate Similarity	0.7413	NPC111088
Intermediate Similarity	0.741	NPC311091
Intermediate Similarity	0.741	NPC471033
Intermediate Similarity	0.7405	NPC178048
Intermediate Similarity	0.7391	NPC163635
Intermediate Similarity	0.7388	NPC234639
Intermediate Similarity	0.7386	NPC52664
Intermediate Similarity	0.7383	NPC67247
Intermediate Similarity	0.7383	NPC19890
Intermediate Similarity	0.7383	NPC110958
Intermediate Similarity	0.7372	NPC143892
Intermediate Similarity	0.7372	NPC283081
Intermediate Similarity	0.7372	NPC221383
Intermediate Similarity	0.7372	NPC299090
Intermediate Similarity	0.7365	NPC18074
Intermediate Similarity	0.7365	NPC239302
Intermediate Similarity	0.7365	NPC5419
Intermediate Similarity	0.7365	NPC61
Intermediate Similarity	0.7365	NPC25581
Intermediate Similarity	0.7361	NPC53305
Intermediate Similarity	0.7361	NPC88403
Intermediate Similarity	0.7361	NPC257589
Intermediate Similarity	0.7357	NPC234956
Intermediate Similarity	0.7353	NPC48525
Intermediate Similarity	0.7351	NPC471069
Intermediate Similarity	0.7351	NPC471068
Intermediate Similarity	0.7347	NPC123196
Intermediate Similarity	0.7347	NPC244246
Intermediate Similarity	0.7347	NPC319282
Intermediate Similarity	0.7347	NPC215941
Intermediate Similarity	0.7347	NPC311419
Intermediate Similarity	0.7347	NPC275724
Intermediate Similarity	0.7347	NPC137427
Intermediate Similarity	0.7347	NPC65935
Intermediate Similarity	0.7343	NPC470887
Intermediate Similarity	0.7342	NPC259576
Intermediate Similarity	0.7342	NPC221091
Intermediate Similarity	0.7338	NPC76308
Intermediate Similarity	0.7338	NPC325295
Intermediate Similarity	0.7338	NPC477697
Intermediate Similarity	0.7338	NPC477696
Intermediate Similarity	0.7338	NPC470811
Intermediate Similarity	0.7333	NPC211386
Intermediate Similarity	0.7329	NPC38699
Intermediate Similarity	0.7324	NPC127389
Intermediate Similarity	0.7324	NPC290451
Intermediate Similarity	0.7315	NPC155209
Intermediate Similarity	0.7315	NPC202743
Intermediate Similarity	0.7315	NPC168799
Intermediate Similarity	0.7312	NPC61604
Intermediate Similarity	0.7312	NPC115466
Intermediate Similarity	0.7312	NPC299706
Intermediate Similarity	0.7312	NPC473236
Intermediate Similarity	0.7312	NPC245615
Intermediate Similarity	0.731	NPC127937
Intermediate Similarity	0.731	NPC92207
Intermediate Similarity	0.7308	NPC3982
Intermediate Similarity	0.7303	NPC471070
Intermediate Similarity	0.7303	NPC471072
Intermediate Similarity	0.7303	NPC471071
Intermediate Similarity	0.7296	NPC300329
Intermediate Similarity	0.729	NPC473090
Intermediate Similarity	0.7286	NPC205502
Intermediate Similarity	0.7285	NPC471988
Intermediate Similarity	0.7284	NPC313922
Intermediate Similarity	0.7273	NPC90577
Intermediate Similarity	0.7273	NPC326278
Intermediate Similarity	0.7273	NPC131971
Intermediate Similarity	0.7273	NPC184053
Intermediate Similarity	0.7273	NPC150026
Intermediate Similarity	0.7273	NPC144557
Intermediate Similarity	0.7273	NPC151030
Intermediate Similarity	0.7273	NPC269383
Intermediate Similarity	0.7273	NPC151237
Intermediate Similarity	0.7266	NPC128249
Intermediate Similarity	0.7266	NPC19290
Intermediate Similarity	0.726	NPC473993
Intermediate Similarity	0.7259	NPC259554
Intermediate Similarity	0.725	NPC295650
Intermediate Similarity	0.725	NPC282294
Intermediate Similarity	0.7248	NPC173034
Intermediate Similarity	0.7248	NPC66643
Intermediate Similarity	0.7237	NPC231719
Intermediate Similarity	0.7237	NPC279676
Intermediate Similarity	0.7237	NPC67349
Intermediate Similarity	0.7237	NPC52968
Intermediate Similarity	0.7237	NPC308976
Intermediate Similarity	0.7234	NPC163036
Intermediate Similarity	0.723	NPC2989
Intermediate Similarity	0.723	NPC172673
Intermediate Similarity	0.7229	NPC134047
Intermediate Similarity	0.7229	NPC223006
Intermediate Similarity	0.7229	NPC173729
Intermediate Similarity	0.7229	NPC272750
Intermediate Similarity	0.7222	NPC31344
Intermediate Similarity	0.7222	NPC244876
Intermediate Similarity	0.7222	NPC186316
Intermediate Similarity	0.7222	NPC317769
Intermediate Similarity	0.7222	NPC279379
Intermediate Similarity	0.7219	NPC72796
Intermediate Similarity	0.7219	NPC470990
Intermediate Similarity	0.7219	NPC44245
Intermediate Similarity	0.7218	NPC473855
Intermediate Similarity	0.7215	NPC98009
Intermediate Similarity	0.7215	NPC236166
Intermediate Similarity	0.7211	NPC110313
Intermediate Similarity	0.7211	NPC2596
Intermediate Similarity	0.7208	NPC155552
Intermediate Similarity	0.7203	NPC201777
Intermediate Similarity	0.7203	NPC194416
Intermediate Similarity	0.7203	NPC177291
Intermediate Similarity	0.72	NPC477280
Intermediate Similarity	0.72	NPC19719
Intermediate Similarity	0.72	NPC475468
Intermediate Similarity	0.72	NPC477281
Intermediate Similarity	0.7195	NPC329743
Intermediate Similarity	0.7195	NPC209473
Intermediate Similarity	0.7194	NPC296526
Intermediate Similarity	0.7192	NPC179777
Intermediate Similarity	0.7192	NPC303680
Intermediate Similarity	0.7192	NPC84076
Intermediate Similarity	0.7192	NPC90128
Intermediate Similarity	0.7192	NPC120225
Intermediate Similarity	0.7192	NPC213552
Intermediate Similarity	0.7188	NPC475718
Intermediate Similarity	0.7185	NPC201959
Intermediate Similarity	0.7183	NPC474874
Intermediate Similarity	0.7181	NPC470977
Intermediate Similarity	0.7181	NPC470976
Intermediate Similarity	0.7181	NPC196979
Intermediate Similarity	0.7181	NPC125153
Intermediate Similarity	0.7178	NPC472623
Intermediate Similarity	0.7178	NPC478055
Intermediate Similarity	0.7176	NPC263507
Intermediate Similarity	0.7176	NPC271958
Intermediate Similarity	0.7176	NPC45112
Intermediate Similarity	0.7176	NPC134413
Intermediate Similarity	0.7172	NPC221798
Intermediate Similarity	0.7172	NPC288945
Intermediate Similarity	0.7171	NPC102260
Intermediate Similarity	0.7171	NPC230968
Intermediate Similarity	0.717	NPC216223
Intermediate Similarity	0.717	NPC125570

Drug Structure

NPD5958 OpenBabel08211708292D 29 31 0 0 1 0 0 0 0 0999 V2000 2.5981 3.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 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 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 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 5.1962 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 -1.7321 -0.0000 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 6.0622 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 -0.8660 0.5000 0.0000 C 0 0 0 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 -2.5981 -1.5000 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 6.0622 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 1.5000 0.0000 C 0 0 3 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 6.9282 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003689
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.18
ALogP	-1.2672
MLogP	3.66
XLogP	9.251
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	46.53
RO5 Violation	1