NPASS drugs

Drug Information

Drug ID:	NPD6525
Drug Name:
Molecular Formula:	C26H27N3O5
Canonical SMILES:	CN=C(c1c(C)oc2c1ccc(c2)Oc1ccnc2c1ccc(c2)OCCN1CCOCC1)O
Standard InCHI:	InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
Standard InCHIKey:	LGXVKMDGSIWEHL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6525

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	381
0.1-0.2	1725
0.2-0.3	7246
0.3-0.4	5500
0.4-0.5	6462
0.5-0.6	7768
0.6-0.7	1427
0.7-0.8	378
0.8-0.85	3
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	0.8186	NPC119134
Intermediate Similarity	0.8095	NPC97746
Intermediate Similarity	0.8079	NPC469439
Intermediate Similarity	0.7957	NPC298436
Intermediate Similarity	0.7918	NPC183537
Intermediate Similarity	0.7901	NPC107123
Intermediate Similarity	0.7893	NPC15406
Intermediate Similarity	0.7878	NPC134637
Intermediate Similarity	0.7824	NPC90875
Intermediate Similarity	0.7819	NPC188400
Intermediate Similarity	0.781	NPC99891
Intermediate Similarity	0.7787	NPC124313
Intermediate Similarity	0.7787	NPC100734
Intermediate Similarity	0.7787	NPC315634
Intermediate Similarity	0.7787	NPC88923
Intermediate Similarity	0.7773	NPC77878
Intermediate Similarity	0.7747	NPC132385
Intermediate Similarity	0.7745	NPC322482
Intermediate Similarity	0.7741	NPC233334
Intermediate Similarity	0.7733	NPC203373
Intermediate Similarity	0.7714	NPC78609
Intermediate Similarity	0.7712	NPC473449
Intermediate Similarity	0.7709	NPC198160
Intermediate Similarity	0.7705	NPC207283
Intermediate Similarity	0.7705	NPC84164
Intermediate Similarity	0.7699	NPC201508
Intermediate Similarity	0.7696	NPC264176
Intermediate Similarity	0.7692	NPC270515
Intermediate Similarity	0.7692	NPC91868
Intermediate Similarity	0.7692	NPC63971
Intermediate Similarity	0.7686	NPC470020
Intermediate Similarity	0.7659	NPC129897
Intermediate Similarity	0.7657	NPC24019
Intermediate Similarity	0.7652	NPC146418
Intermediate Similarity	0.7652	NPC1608
Intermediate Similarity	0.7642	NPC208522
Intermediate Similarity	0.7635	NPC96584
Intermediate Similarity	0.7635	NPC255800
Intermediate Similarity	0.7635	NPC329631
Intermediate Similarity	0.7632	NPC193238
Intermediate Similarity	0.7628	NPC191489
Intermediate Similarity	0.7625	NPC217176
Intermediate Similarity	0.7619	NPC116178
Intermediate Similarity	0.7619	NPC258048
Intermediate Similarity	0.7611	NPC58209
Intermediate Similarity	0.761	NPC472435
Intermediate Similarity	0.7609	NPC269367
Intermediate Similarity	0.7602	NPC160100
Intermediate Similarity	0.7592	NPC210296
Intermediate Similarity	0.7589	NPC284685
Intermediate Similarity	0.7586	NPC321166
Intermediate Similarity	0.7586	NPC217903
Intermediate Similarity	0.7586	NPC30749
Intermediate Similarity	0.7582	NPC101350
Intermediate Similarity	0.7582	NPC166722
Intermediate Similarity	0.7581	NPC161801
Intermediate Similarity	0.7579	NPC472589
Intermediate Similarity	0.7573	NPC140296
Intermediate Similarity	0.7572	NPC473187
Intermediate Similarity	0.7569	NPC328928
Intermediate Similarity	0.7563	NPC21638
Intermediate Similarity	0.7559	NPC473833
Intermediate Similarity	0.7554	NPC146976
Intermediate Similarity	0.7553	NPC216612
Intermediate Similarity	0.7542	NPC476997
Intermediate Similarity	0.7542	NPC174760
Intermediate Similarity	0.7542	NPC150239
Intermediate Similarity	0.7541	NPC235685
Intermediate Similarity	0.7541	NPC189903
Intermediate Similarity	0.7541	NPC182907
Intermediate Similarity	0.7533	NPC15987
Intermediate Similarity	0.7532	NPC473822
Intermediate Similarity	0.7531	NPC470018
Intermediate Similarity	0.7531	NPC34770
Intermediate Similarity	0.7521	NPC122436
Intermediate Similarity	0.7521	NPC49547
Intermediate Similarity	0.752	NPC472436
Intermediate Similarity	0.7511	NPC198503
Intermediate Similarity	0.7511	NPC236668
Intermediate Similarity	0.751	NPC318068
Intermediate Similarity	0.751	NPC476996
Intermediate Similarity	0.751	NPC476998
Intermediate Similarity	0.75	NPC471978
Intermediate Similarity	0.75	NPC469440
Intermediate Similarity	0.75	NPC193267
Intermediate Similarity	0.75	NPC472588
Intermediate Similarity	0.75	NPC74575
Intermediate Similarity	0.75	NPC213530
Intermediate Similarity	0.75	NPC108342
Intermediate Similarity	0.749	NPC137353
Intermediate Similarity	0.749	NPC166712
Intermediate Similarity	0.749	NPC67401
Intermediate Similarity	0.7489	NPC174758
Intermediate Similarity	0.7481	NPC471979
Intermediate Similarity	0.7479	NPC16066
Intermediate Similarity	0.7479	NPC237740
Intermediate Similarity	0.7479	NPC260434
Intermediate Similarity	0.747	NPC53255
Intermediate Similarity	0.747	NPC478045
Intermediate Similarity	0.747	NPC85879
Intermediate Similarity	0.7469	NPC476994
Intermediate Similarity	0.7468	NPC54066
Intermediate Similarity	0.7468	NPC305542
Intermediate Similarity	0.7467	NPC285558
Intermediate Similarity	0.7462	NPC101312
Intermediate Similarity	0.7461	NPC282346
Intermediate Similarity	0.7458	NPC247803
Intermediate Similarity	0.7448	NPC205372
Intermediate Similarity	0.7444	NPC114039
Intermediate Similarity	0.7444	NPC206109
Intermediate Similarity	0.7441	NPC13603
Intermediate Similarity	0.7441	NPC120513
Intermediate Similarity	0.7435	NPC317373
Intermediate Similarity	0.7434	NPC234933
Intermediate Similarity	0.7431	NPC471015
Intermediate Similarity	0.743	NPC148896
Intermediate Similarity	0.743	NPC471013
Intermediate Similarity	0.743	NPC180668
Intermediate Similarity	0.7421	NPC302807
Intermediate Similarity	0.7418	NPC22481
Intermediate Similarity	0.7418	NPC473105
Intermediate Similarity	0.7415	NPC169402
Intermediate Similarity	0.7414	NPC174672
Intermediate Similarity	0.7409	NPC168922
Intermediate Similarity	0.7406	NPC210434
Intermediate Similarity	0.7403	NPC212123
Intermediate Similarity	0.7403	NPC152620
Intermediate Similarity	0.7402	NPC326930
Intermediate Similarity	0.7402	NPC475301
Intermediate Similarity	0.7398	NPC476995
Intermediate Similarity	0.7395	NPC174049
Intermediate Similarity	0.7393	NPC202605
Intermediate Similarity	0.7393	NPC112206
Intermediate Similarity	0.7391	NPC327592
Intermediate Similarity	0.7391	NPC274291
Intermediate Similarity	0.7391	NPC264166
Intermediate Similarity	0.7391	NPC47059
Intermediate Similarity	0.7391	NPC329708
Intermediate Similarity	0.7391	NPC118832
Intermediate Similarity	0.7391	NPC165349
Intermediate Similarity	0.7389	NPC224928
Intermediate Similarity	0.7384	NPC131885
Intermediate Similarity	0.7382	NPC167860
Intermediate Similarity	0.7382	NPC123976
Intermediate Similarity	0.7381	NPC10904
Intermediate Similarity	0.7379	NPC148889
Intermediate Similarity	0.7376	NPC471303
Intermediate Similarity	0.7373	NPC53534
Intermediate Similarity	0.7364	NPC329830
Intermediate Similarity	0.7364	NPC60621
Intermediate Similarity	0.7362	NPC317752
Intermediate Similarity	0.736	NPC472434
Intermediate Similarity	0.7358	NPC470017
Intermediate Similarity	0.7346	NPC470042
Intermediate Similarity	0.7345	NPC473053
Intermediate Similarity	0.7341	NPC173250
Intermediate Similarity	0.7339	NPC469589
Intermediate Similarity	0.7336	NPC476999
Intermediate Similarity	0.7331	NPC116238
Intermediate Similarity	0.7328	NPC6786
Intermediate Similarity	0.7328	NPC470022
Intermediate Similarity	0.7325	NPC246381
Intermediate Similarity	0.7322	NPC128115
Intermediate Similarity	0.7321	NPC1820
Intermediate Similarity	0.732	NPC208364
Intermediate Similarity	0.732	NPC75179
Intermediate Similarity	0.7319	NPC308137
Intermediate Similarity	0.7319	NPC318299
Intermediate Similarity	0.7319	NPC310211
Intermediate Similarity	0.7316	NPC476581
Intermediate Similarity	0.7316	NPC36229
Intermediate Similarity	0.7316	NPC164374
Intermediate Similarity	0.7316	NPC16452
Intermediate Similarity	0.7316	NPC137929
Intermediate Similarity	0.7311	NPC134702
Intermediate Similarity	0.7302	NPC324619
Intermediate Similarity	0.7302	NPC475315
Intermediate Similarity	0.73	NPC152768
Intermediate Similarity	0.73	NPC148183
Intermediate Similarity	0.73	NPC3207
Intermediate Similarity	0.73	NPC274982
Intermediate Similarity	0.7298	NPC474183
Intermediate Similarity	0.7297	NPC209981
Intermediate Similarity	0.7295	NPC278525
Intermediate Similarity	0.7287	NPC89549
Intermediate Similarity	0.7285	NPC62069
Intermediate Similarity	0.7284	NPC13249
Intermediate Similarity	0.728	NPC227824
Intermediate Similarity	0.7273	NPC475774
Intermediate Similarity	0.7262	NPC475533
Intermediate Similarity	0.7261	NPC122463
Intermediate Similarity	0.7258	NPC184680
Intermediate Similarity	0.7257	NPC148391
Intermediate Similarity	0.7254	NPC194740
Intermediate Similarity	0.7251	NPC291609
Intermediate Similarity	0.7247	NPC253675
Intermediate Similarity	0.7247	NPC182222
Intermediate Similarity	0.7246	NPC202768
Intermediate Similarity	0.7246	NPC296482
Intermediate Similarity	0.7246	NPC53069

Drug Structure

NPD6525 OpenBabel08211710072D 35 39 0 0 0 0 0 0 0 0999 V2000 -1.4945 -0.9706 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 4.5380 4.4781 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 3.6720 3.9781 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 1.0739 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.9781 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 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.4781 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 2.8060 4.4781 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 2.8060 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 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 -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 -2.6884 1.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 5.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 3.9781 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 8.8682 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 5.9781 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 1.9400 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 0.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 33 1 0 0 0 0 18 32 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 34 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 3 0 0 0 26 30 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002482
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11236560
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.20
ALogP	-0.4097
MLogP	3.44
XLogP	3.461
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	89.55
RO5 Violation	0