NPASS drugs

Drug Information

Drug ID:	NPD5909
Drug Name:	U-96988
Molecular Formula:	C24H26O3
Canonical SMILES:	CCC(c1cc(O)c(c(=O)o1)C(c1ccccc1)CC)Cc1ccccc1
Standard InCHI:	InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
Standard InCHIKey:	HALPINAQGOXQAN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5909

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	140
0.1-0.2	779
0.2-0.3	1287
0.3-0.4	3828
0.4-0.5	8363
0.5-0.6	10847
0.6-0.7	5135
0.7-0.8	493
0.8-0.85	17
0.85-0.9	1
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	0.8952	NPC474689
Intermediate Similarity	0.8491	NPC281604
Intermediate Similarity	0.8407	NPC243059
Intermediate Similarity	0.8407	NPC280827
Intermediate Similarity	0.8396	NPC156648
Intermediate Similarity	0.8302	NPC477251
Intermediate Similarity	0.8247	NPC96625
Intermediate Similarity	0.8119	NPC23453
Intermediate Similarity	0.8113	NPC269644
Intermediate Similarity	0.8087	NPC474223
Intermediate Similarity	0.8087	NPC475827
Intermediate Similarity	0.8073	NPC273837
Intermediate Similarity	0.807	NPC64340
Intermediate Similarity	0.8058	NPC270654
Intermediate Similarity	0.8041	NPC123476
Intermediate Similarity	0.8041	NPC53299
Intermediate Similarity	0.8037	NPC209632
Intermediate Similarity	0.8018	NPC272524
Intermediate Similarity	0.7982	NPC40178
Intermediate Similarity	0.7981	NPC179411
Intermediate Similarity	0.7944	NPC114594
Intermediate Similarity	0.7931	NPC474222
Intermediate Similarity	0.7931	NPC475804
Intermediate Similarity	0.789	NPC47536
Intermediate Similarity	0.7881	NPC474254
Intermediate Similarity	0.7881	NPC474159
Intermediate Similarity	0.7876	NPC210092
Intermediate Similarity	0.7857	NPC128368
Intermediate Similarity	0.785	NPC329556
Intermediate Similarity	0.7843	NPC77273
Intermediate Similarity	0.7838	NPC474157
Intermediate Similarity	0.7835	NPC44830
Intermediate Similarity	0.7822	NPC84288
Intermediate Similarity	0.7822	NPC213156
Intermediate Similarity	0.7822	NPC240108
Intermediate Similarity	0.7818	NPC269023
Intermediate Similarity	0.7818	NPC475282
Intermediate Similarity	0.7818	NPC99846
Intermediate Similarity	0.781	NPC154517
Intermediate Similarity	0.7805	NPC2989
Intermediate Similarity	0.7736	NPC80115
Intermediate Similarity	0.7736	NPC325497
Intermediate Similarity	0.7736	NPC476042
Intermediate Similarity	0.7732	NPC99240
Intermediate Similarity	0.7727	NPC20485
Intermediate Similarity	0.7723	NPC9822
Intermediate Similarity	0.7719	NPC474685
Intermediate Similarity	0.7719	NPC221275
Intermediate Similarity	0.7714	NPC103048
Intermediate Similarity	0.7714	NPC289201
Intermediate Similarity	0.7706	NPC105899
Intermediate Similarity	0.77	NPC322387
Intermediate Similarity	0.7699	NPC477476
Intermediate Similarity	0.7699	NPC477475
Intermediate Similarity	0.7692	NPC264976
Intermediate Similarity	0.7692	NPC206764
Intermediate Similarity	0.7686	NPC137416
Intermediate Similarity	0.7685	NPC255676
Intermediate Similarity	0.7679	NPC95126
Intermediate Similarity	0.7679	NPC475002
Intermediate Similarity	0.7677	NPC475710
Intermediate Similarity	0.7672	NPC152812
Intermediate Similarity	0.7672	NPC45794
Intermediate Similarity	0.7667	NPC140118
Intermediate Similarity	0.7667	NPC12881
Intermediate Similarity	0.7664	NPC42211
Intermediate Similarity	0.7664	NPC225079
Intermediate Similarity	0.7664	NPC133809
Intermediate Similarity	0.7664	NPC128248
Intermediate Similarity	0.7664	NPC136810
Intermediate Similarity	0.7652	NPC471616
Intermediate Similarity	0.7647	NPC86670
Intermediate Similarity	0.7647	NPC274455
Intermediate Similarity	0.7647	NPC70940
Intermediate Similarity	0.7642	NPC135951
Intermediate Similarity	0.7642	NPC317280
Intermediate Similarity	0.7642	NPC271475
Intermediate Similarity	0.7642	NPC145052
Intermediate Similarity	0.7642	NPC329387
Intermediate Similarity	0.7636	NPC51174
Intermediate Similarity	0.7636	NPC37622
Intermediate Similarity	0.7636	NPC30594
Intermediate Similarity	0.7632	NPC153053
Intermediate Similarity	0.7629	NPC71795
Intermediate Similarity	0.7627	NPC474874
Intermediate Similarity	0.7624	NPC477704
Intermediate Similarity	0.7624	NPC477693
Intermediate Similarity	0.7619	NPC12695
Intermediate Similarity	0.7615	NPC329282
Intermediate Similarity	0.7611	NPC66208
Intermediate Similarity	0.7611	NPC234376
Intermediate Similarity	0.7611	NPC158282
Intermediate Similarity	0.7607	NPC471033
Intermediate Similarity	0.7607	NPC311091
Intermediate Similarity	0.7603	NPC295664
Intermediate Similarity	0.7603	NPC89630
Intermediate Similarity	0.7596	NPC34243
Intermediate Similarity	0.7593	NPC304873
Intermediate Similarity	0.7586	NPC190298
Intermediate Similarity	0.7586	NPC128249
Intermediate Similarity	0.757	NPC146351
Intermediate Similarity	0.757	NPC221825
Intermediate Similarity	0.757	NPC118343
Intermediate Similarity	0.7568	NPC470007
Intermediate Similarity	0.7565	NPC474408
Intermediate Similarity	0.7549	NPC231591
Intermediate Similarity	0.7547	NPC477767
Intermediate Similarity	0.7547	NPC226041
Intermediate Similarity	0.7545	NPC269457
Intermediate Similarity	0.7544	NPC306977
Intermediate Similarity	0.7544	NPC242957
Intermediate Similarity	0.7544	NPC287055
Intermediate Similarity	0.7544	NPC265002
Intermediate Similarity	0.7544	NPC206414
Intermediate Similarity	0.7544	NPC17693
Intermediate Similarity	0.7542	NPC204784
Intermediate Similarity	0.7541	NPC275576
Intermediate Similarity	0.7526	NPC127343
Intermediate Similarity	0.7525	NPC169050
Intermediate Similarity	0.7525	NPC286608
Intermediate Similarity	0.7524	NPC5472
Intermediate Similarity	0.7523	NPC60679
Intermediate Similarity	0.7523	NPC301943
Intermediate Similarity	0.7523	NPC474365
Intermediate Similarity	0.7522	NPC476003
Intermediate Similarity	0.7521	NPC14141
Intermediate Similarity	0.7521	NPC76308
Intermediate Similarity	0.7521	NPC325295
Intermediate Similarity	0.75	NPC51345
Intermediate Similarity	0.75	NPC469636
Intermediate Similarity	0.748	NPC169913
Intermediate Similarity	0.7479	NPC476225
Intermediate Similarity	0.7479	NPC232958
Intermediate Similarity	0.7478	NPC294458
Intermediate Similarity	0.7478	NPC308744
Intermediate Similarity	0.7478	NPC87069
Intermediate Similarity	0.7477	NPC35448
Intermediate Similarity	0.7477	NPC225060
Intermediate Similarity	0.7477	NPC229242
Intermediate Similarity	0.7477	NPC136962
Intermediate Similarity	0.7477	NPC78701
Intermediate Similarity	0.7476	NPC26224
Intermediate Similarity	0.7475	NPC208183
Intermediate Similarity	0.7475	NPC243289
Intermediate Similarity	0.7456	NPC212415
Intermediate Similarity	0.7456	NPC270699
Intermediate Similarity	0.7456	NPC79496
Intermediate Similarity	0.7456	NPC321852
Intermediate Similarity	0.7456	NPC477250
Intermediate Similarity	0.7456	NPC82899
Intermediate Similarity	0.7455	NPC472222
Intermediate Similarity	0.7455	NPC472221
Intermediate Similarity	0.744	NPC471832
Intermediate Similarity	0.744	NPC131684
Intermediate Similarity	0.7436	NPC470820
Intermediate Similarity	0.7436	NPC19290
Intermediate Similarity	0.7434	NPC214067
Intermediate Similarity	0.7434	NPC79543
Intermediate Similarity	0.7434	NPC196246
Intermediate Similarity	0.7431	NPC25458
Intermediate Similarity	0.7414	NPC228936
Intermediate Similarity	0.7414	NPC186933
Intermediate Similarity	0.7407	NPC474308
Intermediate Similarity	0.7407	NPC217621
Intermediate Similarity	0.7407	NPC7435
Intermediate Similarity	0.7404	NPC86987
Intermediate Similarity	0.7404	NPC119631
Intermediate Similarity	0.7404	NPC187725
Intermediate Similarity	0.7404	NPC141607
Intermediate Similarity	0.7398	NPC470765
Intermediate Similarity	0.7391	NPC93287
Intermediate Similarity	0.7383	NPC276775
Intermediate Similarity	0.7383	NPC278228
Intermediate Similarity	0.7383	NPC249912
Intermediate Similarity	0.7383	NPC92754
Intermediate Similarity	0.7381	NPC289415
Intermediate Similarity	0.7381	NPC475478
Intermediate Similarity	0.7381	NPC17567
Intermediate Similarity	0.7381	NPC319995
Intermediate Similarity	0.7379	NPC220893
Intermediate Similarity	0.7377	NPC471466
Intermediate Similarity	0.7368	NPC243355
Intermediate Similarity	0.7368	NPC183700
Intermediate Similarity	0.7368	NPC260818
Intermediate Similarity	0.7368	NPC305912
Intermediate Similarity	0.7368	NPC291799
Intermediate Similarity	0.7368	NPC1082
Intermediate Similarity	0.7368	NPC210089
Intermediate Similarity	0.7368	NPC477247
Intermediate Similarity	0.7358	NPC172925
Intermediate Similarity	0.7358	NPC130398
Intermediate Similarity	0.7345	NPC318327
Intermediate Similarity	0.7345	NPC469511
Intermediate Similarity	0.7345	NPC85493
Intermediate Similarity	0.7345	NPC83628
Intermediate Similarity	0.7345	NPC31274
Intermediate Similarity	0.7345	NPC474364
Intermediate Similarity	0.7345	NPC10251
Intermediate Similarity	0.7345	NPC17417
Intermediate Similarity	0.7345	NPC265407

Drug Structure

NPD5909 OpenBabel08211708292D 28 30 0 0 1 0 0 0 0 0999 V2000 0.0000 3.0000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -2.5981 -3.5000 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 0.8660 -1.5000 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 2.5981 -0.5000 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 -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 1.7321 1.0000 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 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 3 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 -2.5981 -0.5000 0.0000 C 0 0 3 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 0.0000 1.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007064
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	362.19
ALogP	-0.9502
MLogP	3.77
XLogP	9.789
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	1