NPASS drugs

Drug Information

Drug ID:	NPD7893
Drug Name:
Molecular Formula:	C34H47NO4
Canonical SMILES:	CCCCc1oc2c(c1C(=O)c1ccc(cc1)CCCN(CCCC)CCCC)cc(cc2)C(=O)OC(C)C
Standard InCHI:	InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
Standard InCHIKey:	ZCENNVQCOZQSGH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7893

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	211
0.1-0.2	1061
0.2-0.3	2438
0.3-0.4	6413
0.4-0.5	6800
0.5-0.6	5166
0.6-0.7	6813
0.7-0.8	1982
0.8-0.85	6
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	0.8084	NPC10429
Intermediate Similarity	0.8072	NPC472406
Intermediate Similarity	0.8072	NPC144010
Intermediate Similarity	0.8012	NPC115432
Intermediate Similarity	0.8012	NPC260296
Intermediate Similarity	0.8	NPC198427
Intermediate Similarity	0.7964	NPC148423
Intermediate Similarity	0.7964	NPC191104
Intermediate Similarity	0.7964	NPC135303
Intermediate Similarity	0.7953	NPC244750
Intermediate Similarity	0.7953	NPC476350
Intermediate Similarity	0.7953	NPC476349
Intermediate Similarity	0.7941	NPC247677
Intermediate Similarity	0.7941	NPC160015
Intermediate Similarity	0.7927	NPC27798
Intermediate Similarity	0.7927	NPC93241
Intermediate Similarity	0.7904	NPC88445
Intermediate Similarity	0.7895	NPC260902
Intermediate Similarity	0.7895	NPC296957
Intermediate Similarity	0.7874	NPC155640
Intermediate Similarity	0.787	NPC38361
Intermediate Similarity	0.787	NPC130015
Intermediate Similarity	0.787	NPC263676
Intermediate Similarity	0.7866	NPC117674
Intermediate Similarity	0.7861	NPC24761
Intermediate Similarity	0.7853	NPC120220
Intermediate Similarity	0.7844	NPC135325
Intermediate Similarity	0.7844	NPC306788
Intermediate Similarity	0.7841	NPC320789
Intermediate Similarity	0.7836	NPC474386
Intermediate Similarity	0.7831	NPC281398
Intermediate Similarity	0.7831	NPC190572
Intermediate Similarity	0.7824	NPC1477
Intermediate Similarity	0.7824	NPC41719
Intermediate Similarity	0.7824	NPC179170
Intermediate Similarity	0.7824	NPC213608
Intermediate Similarity	0.7818	NPC17262
Intermediate Similarity	0.7811	NPC472407
Intermediate Similarity	0.7811	NPC156244
Intermediate Similarity	0.7809	NPC472584
Intermediate Similarity	0.7798	NPC296030
Intermediate Similarity	0.7798	NPC39929
Intermediate Similarity	0.7798	NPC226644
Intermediate Similarity	0.7798	NPC37226
Intermediate Similarity	0.7791	NPC82733
Intermediate Similarity	0.7791	NPC269495
Intermediate Similarity	0.7791	NPC164110
Intermediate Similarity	0.7791	NPC76458
Intermediate Similarity	0.7791	NPC96342
Intermediate Similarity	0.7791	NPC246647
Intermediate Similarity	0.7791	NPC212967
Intermediate Similarity	0.7785	NPC15083
Intermediate Similarity	0.7784	NPC12148
Intermediate Similarity	0.7784	NPC304443
Intermediate Similarity	0.7784	NPC130581
Intermediate Similarity	0.7784	NPC74539
Intermediate Similarity	0.7778	NPC233776
Intermediate Similarity	0.7778	NPC62735
Intermediate Similarity	0.7771	NPC233763
Intermediate Similarity	0.7765	NPC5871
Intermediate Similarity	0.7765	NPC309692
Intermediate Similarity	0.7765	NPC24232
Intermediate Similarity	0.7765	NPC67654
Intermediate Similarity	0.776	NPC469437
Intermediate Similarity	0.7759	NPC472346
Intermediate Similarity	0.7758	NPC313036
Intermediate Similarity	0.7751	NPC474660
Intermediate Similarity	0.7746	NPC472299
Intermediate Similarity	0.7746	NPC40583
Intermediate Similarity	0.7744	NPC470856
Intermediate Similarity	0.774	NPC227683
Intermediate Similarity	0.7738	NPC266743
Intermediate Similarity	0.7733	NPC81405
Intermediate Similarity	0.7733	NPC180924
Intermediate Similarity	0.7733	NPC470625
Intermediate Similarity	0.773	NPC473988
Intermediate Similarity	0.7727	NPC279768
Intermediate Similarity	0.7725	NPC210826
Intermediate Similarity	0.7725	NPC473927
Intermediate Similarity	0.7725	NPC51641
Intermediate Similarity	0.7725	NPC300267
Intermediate Similarity	0.7725	NPC471346
Intermediate Similarity	0.7722	NPC282230
Intermediate Similarity	0.7722	NPC183348
Intermediate Similarity	0.7719	NPC290927
Intermediate Similarity	0.7719	NPC122365
Intermediate Similarity	0.7719	NPC131725
Intermediate Similarity	0.7716	NPC29638
Intermediate Similarity	0.7706	NPC170169
Intermediate Similarity	0.7706	NPC145830
Intermediate Similarity	0.7706	NPC116604
Intermediate Similarity	0.7701	NPC49009
Intermediate Similarity	0.7697	NPC254010
Intermediate Similarity	0.7692	NPC226578
Intermediate Similarity	0.7692	NPC472298
Intermediate Similarity	0.7688	NPC140952
Intermediate Similarity	0.7688	NPC217602
Intermediate Similarity	0.7688	NPC10051
Intermediate Similarity	0.7688	NPC104380
Intermediate Similarity	0.7688	NPC65504
Intermediate Similarity	0.7688	NPC123153
Intermediate Similarity	0.7688	NPC299094
Intermediate Similarity	0.7688	NPC473282
Intermediate Similarity	0.7683	NPC262635
Intermediate Similarity	0.768	NPC295914
Intermediate Similarity	0.7674	NPC295608
Intermediate Similarity	0.7674	NPC250769
Intermediate Similarity	0.7674	NPC198490
Intermediate Similarity	0.7674	NPC278010
Intermediate Similarity	0.7674	NPC213936
Intermediate Similarity	0.7674	NPC297531
Intermediate Similarity	0.7674	NPC148938
Intermediate Similarity	0.7673	NPC470977
Intermediate Similarity	0.7673	NPC196979
Intermediate Similarity	0.7673	NPC470976
Intermediate Similarity	0.767	NPC38591
Intermediate Similarity	0.767	NPC472581
Intermediate Similarity	0.767	NPC109180
Intermediate Similarity	0.7669	NPC265181
Intermediate Similarity	0.7665	NPC246903
Intermediate Similarity	0.7665	NPC230943
Intermediate Similarity	0.7665	NPC208584
Intermediate Similarity	0.7661	NPC41326
Intermediate Similarity	0.7658	NPC170546
Intermediate Similarity	0.7658	NPC66246
Intermediate Similarity	0.7657	NPC14822
Intermediate Similarity	0.7657	NPC309335
Intermediate Similarity	0.7657	NPC296540
Intermediate Similarity	0.7656	NPC314946
Intermediate Similarity	0.7654	NPC163029
Intermediate Similarity	0.7651	NPC166858
Intermediate Similarity	0.7651	NPC51146
Intermediate Similarity	0.765	NPC475996
Intermediate Similarity	0.7647	NPC167576
Intermediate Similarity	0.7647	NPC230713
Intermediate Similarity	0.7647	NPC78335
Intermediate Similarity	0.7647	NPC473466
Intermediate Similarity	0.7633	NPC95526
Intermediate Similarity	0.763	NPC261484
Intermediate Similarity	0.7627	NPC41689
Intermediate Similarity	0.7627	NPC136641
Intermediate Similarity	0.7616	NPC25351
Intermediate Similarity	0.7616	NPC183874
Intermediate Similarity	0.7616	NPC235333
Intermediate Similarity	0.7614	NPC219861
Intermediate Similarity	0.7611	NPC247964
Intermediate Similarity	0.7605	NPC302181
Intermediate Similarity	0.7605	NPC225884
Intermediate Similarity	0.7605	NPC470932
Intermediate Similarity	0.7602	NPC471613
Intermediate Similarity	0.76	NPC303210
Intermediate Similarity	0.76	NPC239270
Intermediate Similarity	0.76	NPC169
Intermediate Similarity	0.76	NPC95472
Intermediate Similarity	0.759	NPC22467
Intermediate Similarity	0.7588	NPC317492
Intermediate Similarity	0.7588	NPC37208
Intermediate Similarity	0.7588	NPC178202
Intermediate Similarity	0.7588	NPC221868
Intermediate Similarity	0.7586	NPC270044
Intermediate Similarity	0.7586	NPC294300
Intermediate Similarity	0.7586	NPC317900
Intermediate Similarity	0.7586	NPC476404
Intermediate Similarity	0.7584	NPC323137
Intermediate Similarity	0.7584	NPC53640
Intermediate Similarity	0.7584	NPC472895
Intermediate Similarity	0.7576	NPC11566
Intermediate Similarity	0.7576	NPC472515
Intermediate Similarity	0.7576	NPC136095
Intermediate Similarity	0.7574	NPC471285
Intermediate Similarity	0.7572	NPC474542
Intermediate Similarity	0.7571	NPC65846
Intermediate Similarity	0.7571	NPC132054
Intermediate Similarity	0.7569	NPC261471
Intermediate Similarity	0.7566	NPC83019
Intermediate Similarity	0.7561	NPC259685
Intermediate Similarity	0.7561	NPC253616
Intermediate Similarity	0.7561	NPC233707
Intermediate Similarity	0.756	NPC49282
Intermediate Similarity	0.756	NPC62799
Intermediate Similarity	0.7558	NPC253872
Intermediate Similarity	0.7558	NPC207624
Intermediate Similarity	0.7558	NPC142308
Intermediate Similarity	0.7557	NPC269117
Intermediate Similarity	0.7557	NPC92589
Intermediate Similarity	0.7557	NPC304387
Intermediate Similarity	0.7556	NPC190351
Intermediate Similarity	0.7545	NPC471639
Intermediate Similarity	0.7545	NPC53192
Intermediate Similarity	0.7545	NPC471643
Intermediate Similarity	0.7543	NPC472877
Intermediate Similarity	0.7543	NPC15764
Intermediate Similarity	0.7543	NPC287559
Intermediate Similarity	0.7542	NPC472660
Intermediate Similarity	0.7542	NPC186392
Intermediate Similarity	0.7542	NPC286230
Intermediate Similarity	0.7542	NPC253730
Intermediate Similarity	0.7542	NPC129578
Intermediate Similarity	0.7539	NPC316164
Intermediate Similarity	0.7531	NPC247743

Drug Structure

NPD7893 OpenBabel08211712032D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -10.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -9.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -9.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -8.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -8.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -5.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -6.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 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 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -7.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -4.4781 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 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 26 2 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 35 1 0 0 0 0 22 35 1 0 0 0 0 23 35 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 39 1 0 0 0 0 31 32 2 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001864
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9807128
ChEBI
CAS Number

Drug Properties

Molecular Weight	533.35
ALogP	-1.9529
MLogP	4.65
XLogP	10.075
HDA	4
HBD	0
Rotatable Bonds	23
TPSA	59.75
RO5 Violation	2