NPASS drugs

Drug Information

Drug ID:	NPD4534
Drug Name:	BM-13.1180
Molecular Formula:	C21H25ClO3
Canonical SMILES:	OC(=O)C(Oc1ccc(cc1)C(C)(C)C)CCCc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C21H25ClO3/c1-21(2,3)16-9-13-18(14-10-16)25-19(20(23)24)6-4-5-15-7-11-17(22)12-8-15/h7-14,19H,4-6H2,1-3H3,(H,23,24)
Standard InCHIKey:	CUDNHZMBOHDPIO-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4534

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	214
0.1-0.2	1024
0.2-0.3	2021
0.3-0.4	5274
0.4-0.5	8647
0.5-0.6	3550
0.6-0.7	9633
0.7-0.8	526
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	0.7852	NPC182475
Intermediate Similarity	0.7762	NPC473247
Intermediate Similarity	0.774	NPC176814
Intermediate Similarity	0.774	NPC4982
Intermediate Similarity	0.774	NPC68779
Intermediate Similarity	0.774	NPC5310
Intermediate Similarity	0.774	NPC300776
Intermediate Similarity	0.7718	NPC288452
Intermediate Similarity	0.7718	NPC289690
Intermediate Similarity	0.7714	NPC320287
Intermediate Similarity	0.7714	NPC14141
Intermediate Similarity	0.7708	NPC475102
Intermediate Similarity	0.7692	NPC226661
Intermediate Similarity	0.7687	NPC109241
Intermediate Similarity	0.7651	NPC284409
Intermediate Similarity	0.7635	NPC71638
Intermediate Similarity	0.7635	NPC64230
Intermediate Similarity	0.7632	NPC304956
Intermediate Similarity	0.7632	NPC160378
Intermediate Similarity	0.7622	NPC223807
Intermediate Similarity	0.7616	NPC253481
Intermediate Similarity	0.7616	NPC253722
Intermediate Similarity	0.7616	NPC31751
Intermediate Similarity	0.7609	NPC163036
Intermediate Similarity	0.7609	NPC234956
Intermediate Similarity	0.7609	NPC264976
Intermediate Similarity	0.7606	NPC3221
Intermediate Similarity	0.7606	NPC280767
Intermediate Similarity	0.7603	NPC273984
Intermediate Similarity	0.7589	NPC473942
Intermediate Similarity	0.7586	NPC30390
Intermediate Similarity	0.7582	NPC258671
Intermediate Similarity	0.7582	NPC53884
Intermediate Similarity	0.7569	NPC217431
Intermediate Similarity	0.7568	NPC113295
Intermediate Similarity	0.755	NPC100675
Intermediate Similarity	0.7535	NPC89630
Intermediate Similarity	0.7534	NPC108553
Intermediate Similarity	0.7534	NPC11173
Intermediate Similarity	0.7519	NPC234639
Intermediate Similarity	0.7518	NPC27198
Intermediate Similarity	0.7517	NPC90431
Intermediate Similarity	0.7484	NPC299090
Intermediate Similarity	0.7484	NPC283081
Intermediate Similarity	0.7484	NPC221383
Intermediate Similarity	0.7484	NPC143892
Intermediate Similarity	0.7483	NPC257589
Intermediate Similarity	0.7483	NPC53305
Intermediate Similarity	0.7481	NPC48525
Intermediate Similarity	0.7467	NPC471069
Intermediate Similarity	0.7467	NPC471068
Intermediate Similarity	0.7466	NPC123196
Intermediate Similarity	0.7466	NPC319282
Intermediate Similarity	0.7466	NPC311419
Intermediate Similarity	0.7466	NPC275724
Intermediate Similarity	0.7466	NPC215941
Intermediate Similarity	0.7466	NPC244246
Intermediate Similarity	0.7466	NPC137427
Intermediate Similarity	0.7466	NPC65935
Intermediate Similarity	0.7434	NPC29599
Intermediate Similarity	0.7434	NPC282291
Intermediate Similarity	0.7434	NPC166137
Intermediate Similarity	0.7434	NPC155552
Intermediate Similarity	0.7432	NPC155209
Intermediate Similarity	0.7432	NPC168799
Intermediate Similarity	0.7431	NPC127937
Intermediate Similarity	0.7431	NPC92207
Intermediate Similarity	0.7417	NPC471070
Intermediate Similarity	0.7417	NPC471072
Intermediate Similarity	0.7417	NPC471071
Intermediate Similarity	0.7415	NPC198388
Intermediate Similarity	0.7413	NPC111088
Intermediate Similarity	0.741	NPC205502
Intermediate Similarity	0.741	NPC293424
Intermediate Similarity	0.7405	NPC178048
Intermediate Similarity	0.7405	NPC300329
Intermediate Similarity	0.7403	NPC473090
Intermediate Similarity	0.7394	NPC90577
Intermediate Similarity	0.7391	NPC19290
Intermediate Similarity	0.7391	NPC472623
Intermediate Similarity	0.7388	NPC259554
Intermediate Similarity	0.7386	NPC184053
Intermediate Similarity	0.7383	NPC37065
Intermediate Similarity	0.7379	NPC473993
Intermediate Similarity	0.7368	NPC147379
Intermediate Similarity	0.7365	NPC18074
Intermediate Similarity	0.7365	NPC239302
Intermediate Similarity	0.7365	NPC76453
Intermediate Similarity	0.7365	NPC5419
Intermediate Similarity	0.7365	NPC61
Intermediate Similarity	0.7365	NPC25581
Intermediate Similarity	0.7365	NPC66643
Intermediate Similarity	0.7361	NPC137416
Intermediate Similarity	0.7358	NPC282294
Intermediate Similarity	0.7355	NPC223185
Intermediate Similarity	0.7351	NPC281780
Intermediate Similarity	0.7348	NPC473855
Intermediate Similarity	0.7347	NPC172673
Intermediate Similarity	0.7343	NPC470887
Intermediate Similarity	0.7343	NPC244876
Intermediate Similarity	0.7343	NPC279379
Intermediate Similarity	0.7342	NPC259576
Intermediate Similarity	0.7342	NPC221091
Intermediate Similarity	0.7342	NPC229882
Intermediate Similarity	0.7342	NPC158635
Intermediate Similarity	0.7338	NPC106920
Intermediate Similarity	0.7338	NPC273657
Intermediate Similarity	0.7329	NPC2596
Intermediate Similarity	0.7329	NPC110313
Intermediate Similarity	0.7324	NPC127389
Intermediate Similarity	0.7324	NPC194416
Intermediate Similarity	0.7324	NPC201777
Intermediate Similarity	0.7324	NPC177291
Intermediate Similarity	0.7324	NPC290451
Intermediate Similarity	0.7315	NPC475468
Intermediate Similarity	0.7315	NPC205915
Intermediate Similarity	0.7315	NPC202743
Intermediate Similarity	0.731	NPC213552
Intermediate Similarity	0.731	NPC303680
Intermediate Similarity	0.731	NPC84076
Intermediate Similarity	0.731	NPC474476
Intermediate Similarity	0.731	NPC90128
Intermediate Similarity	0.731	NPC179777
Intermediate Similarity	0.731	NPC120225
Intermediate Similarity	0.7305	NPC474874
Intermediate Similarity	0.7303	NPC265335
Intermediate Similarity	0.7293	NPC1065
Intermediate Similarity	0.7292	NPC221798
Intermediate Similarity	0.7286	NPC471033
Intermediate Similarity	0.7286	NPC311091
Intermediate Similarity	0.7284	NPC163635
Intermediate Similarity	0.7279	NPC304622
Intermediate Similarity	0.7273	NPC326278
Intermediate Similarity	0.7273	NPC52664
Intermediate Similarity	0.7273	NPC71090
Intermediate Similarity	0.7273	NPC151030
Intermediate Similarity	0.7273	NPC269383
Intermediate Similarity	0.7273	NPC151237
Intermediate Similarity	0.7267	NPC67247
Intermediate Similarity	0.7267	NPC34456
Intermediate Similarity	0.7267	NPC471110
Intermediate Similarity	0.7261	NPC286038
Intermediate Similarity	0.726	NPC20287
Intermediate Similarity	0.726	NPC151167
Intermediate Similarity	0.726	NPC276466
Intermediate Similarity	0.726	NPC12022
Intermediate Similarity	0.726	NPC123228
Intermediate Similarity	0.726	NPC123722
Intermediate Similarity	0.726	NPC20404
Intermediate Similarity	0.726	NPC293641
Intermediate Similarity	0.726	NPC5018
Intermediate Similarity	0.7259	NPC474272
Intermediate Similarity	0.7255	NPC473983
Intermediate Similarity	0.7255	NPC201370
Intermediate Similarity	0.725	NPC246566
Intermediate Similarity	0.725	NPC295650
Intermediate Similarity	0.725	NPC95498
Intermediate Similarity	0.7248	NPC173034
Intermediate Similarity	0.7246	NPC235250
Intermediate Similarity	0.7244	NPC71739
Intermediate Similarity	0.7241	NPC88403
Intermediate Similarity	0.7241	NPC289459
Intermediate Similarity	0.7239	NPC223335
Intermediate Similarity	0.7239	NPC40920
Intermediate Similarity	0.7237	NPC279676
Intermediate Similarity	0.7237	NPC67349
Intermediate Similarity	0.7233	NPC477941
Intermediate Similarity	0.723	NPC2989
Intermediate Similarity	0.723	NPC249425
Intermediate Similarity	0.7226	NPC477696
Intermediate Similarity	0.7226	NPC477697
Intermediate Similarity	0.7226	NPC470811
Intermediate Similarity	0.7222	NPC478159
Intermediate Similarity	0.7222	NPC478161
Intermediate Similarity	0.7222	NPC38699
Intermediate Similarity	0.7222	NPC163083
Intermediate Similarity	0.7219	NPC211386
Intermediate Similarity	0.7219	NPC470990
Intermediate Similarity	0.7218	NPC470393
Intermediate Similarity	0.7218	NPC473393
Intermediate Similarity	0.7215	NPC472969
Intermediate Similarity	0.7215	NPC66991
Intermediate Similarity	0.7215	NPC98009
Intermediate Similarity	0.7211	NPC278308
Intermediate Similarity	0.7208	NPC136649
Intermediate Similarity	0.7205	NPC115466
Intermediate Similarity	0.7205	NPC299706
Intermediate Similarity	0.7205	NPC61604
Intermediate Similarity	0.7205	NPC245615
Intermediate Similarity	0.7205	NPC473236
Intermediate Similarity	0.72	NPC477280
Intermediate Similarity	0.72	NPC19719
Intermediate Similarity	0.72	NPC129889
Intermediate Similarity	0.72	NPC477281
Intermediate Similarity	0.72	NPC307006
Intermediate Similarity	0.72	NPC2363
Intermediate Similarity	0.7195	NPC469654

Drug Structure

NPD4534 OpenBabel08211705262D 26 27 0 0 1 0 0 0 0 0999 V2000 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 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 -3.4641 -2.0000 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 -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 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 2.5981 1.5000 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 0.8660 -1.5000 0.0000 O 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 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011574
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.15
ALogP	1.2359
MLogP	3.33
XLogP	7.921
HDA	2
HBD	1
Rotatable Bonds	13
TPSA	46.53
RO5 Violation	1