NPASS drugs

Drug Information

Drug ID:	NPD5709
Drug Name:	KUC-7483
Molecular Formula:	C23H31NO5
Canonical SMILES:	CCOC(=O)COc1cc(C)c(cc1C)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C
Standard InCHI:	InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3/t17-,23-/m0/s1
Standard InCHIKey:	SLXOKVKOBXCWCK-SBUREZEXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5709

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	813
0.2-0.3	2345
0.3-0.4	7435
0.4-0.5	5764
0.5-0.6	5019
0.6-0.7	8914
0.7-0.8	457
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	0.8235	NPC231163
Intermediate Similarity	0.8235	NPC318591
Intermediate Similarity	0.8077	NPC204546
Intermediate Similarity	0.7929	NPC195392
Intermediate Similarity	0.7765	NPC209377
Intermediate Similarity	0.7719	NPC223077
Intermediate Similarity	0.7719	NPC56887
Intermediate Similarity	0.7719	NPC193853
Intermediate Similarity	0.7714	NPC241704
Intermediate Similarity	0.7679	NPC79328
Intermediate Similarity	0.7661	NPC169743
Intermediate Similarity	0.7657	NPC329969
Intermediate Similarity	0.7632	NPC136112
Intermediate Similarity	0.7632	NPC320242
Intermediate Similarity	0.7632	NPC141739
Intermediate Similarity	0.7627	NPC32154
Intermediate Similarity	0.7607	NPC86069
Intermediate Similarity	0.7605	NPC2295
Intermediate Similarity	0.7605	NPC477564
Intermediate Similarity	0.7602	NPC124433
Intermediate Similarity	0.7602	NPC293871
Intermediate Similarity	0.76	NPC192135
Intermediate Similarity	0.76	NPC66341
Intermediate Similarity	0.76	NPC477020
Intermediate Similarity	0.7588	NPC158900
Intermediate Similarity	0.7586	NPC69712
Intermediate Similarity	0.7586	NPC477562
Intermediate Similarity	0.7586	NPC26240
Intermediate Similarity	0.7582	NPC475754
Intermediate Similarity	0.7576	NPC60538
Intermediate Similarity	0.7576	NPC207824
Intermediate Similarity	0.7572	NPC150879
Intermediate Similarity	0.7558	NPC134858
Intermediate Similarity	0.7546	NPC313414
Intermediate Similarity	0.7545	NPC114124
Intermediate Similarity	0.7544	NPC469479
Intermediate Similarity	0.7542	NPC476575
Intermediate Similarity	0.7515	NPC29647
Intermediate Similarity	0.7514	NPC35627
Intermediate Similarity	0.7514	NPC476573
Intermediate Similarity	0.7514	NPC81247
Intermediate Similarity	0.75	NPC233650
Intermediate Similarity	0.7485	NPC76213
Intermediate Similarity	0.7485	NPC277669
Intermediate Similarity	0.7471	NPC210140
Intermediate Similarity	0.7452	NPC307123
Intermediate Similarity	0.7452	NPC97870
Intermediate Similarity	0.7452	NPC247018
Intermediate Similarity	0.7446	NPC117717
Intermediate Similarity	0.743	NPC474507
Intermediate Similarity	0.743	NPC220961
Intermediate Similarity	0.7427	NPC7393
Intermediate Similarity	0.7427	NPC221864
Intermediate Similarity	0.7423	NPC131971
Intermediate Similarity	0.7414	NPC286790
Intermediate Similarity	0.7414	NPC124657
Intermediate Similarity	0.7414	NPC188120
Intermediate Similarity	0.7414	NPC53146
Intermediate Similarity	0.7412	NPC37205
Intermediate Similarity	0.7412	NPC160931
Intermediate Similarity	0.7403	NPC135772
Intermediate Similarity	0.7394	NPC132771
Intermediate Similarity	0.7394	NPC163898
Intermediate Similarity	0.7389	NPC249425
Intermediate Similarity	0.7389	NPC312918
Intermediate Similarity	0.7389	NPC477561
Intermediate Similarity	0.7389	NPC155442
Intermediate Similarity	0.7389	NPC476574
Intermediate Similarity	0.7384	NPC205255
Intermediate Similarity	0.7384	NPC119649
Intermediate Similarity	0.7384	NPC235143
Intermediate Similarity	0.7384	NPC271388
Intermediate Similarity	0.7384	NPC230956
Intermediate Similarity	0.736	NPC477558
Intermediate Similarity	0.7356	NPC469505
Intermediate Similarity	0.7356	NPC255607
Intermediate Similarity	0.7356	NPC3375
Intermediate Similarity	0.7349	NPC476151
Intermediate Similarity	0.7349	NPC471608
Intermediate Similarity	0.7348	NPC248642
Intermediate Similarity	0.7348	NPC275132
Intermediate Similarity	0.7344	NPC11708
Intermediate Similarity	0.7341	NPC80759
Intermediate Similarity	0.7341	NPC60186
Intermediate Similarity	0.7341	NPC79402
Intermediate Similarity	0.7337	NPC26601
Intermediate Similarity	0.7333	NPC267408
Intermediate Similarity	0.7333	NPC126284
Intermediate Similarity	0.7329	NPC160607
Intermediate Similarity	0.7329	NPC204848
Intermediate Similarity	0.7329	NPC41473
Intermediate Similarity	0.7329	NPC14600
Intermediate Similarity	0.7329	NPC312770
Intermediate Similarity	0.7318	NPC148709
Intermediate Similarity	0.7318	NPC476577
Intermediate Similarity	0.7318	NPC173416
Intermediate Similarity	0.731	NPC126519
Intermediate Similarity	0.731	NPC203784
Intermediate Similarity	0.731	NPC170503
Intermediate Similarity	0.7308	NPC156576
Intermediate Similarity	0.7303	NPC2314
Intermediate Similarity	0.7299	NPC324144
Intermediate Similarity	0.7294	NPC212699
Intermediate Similarity	0.7294	NPC475557
Intermediate Similarity	0.7294	NPC207675
Intermediate Similarity	0.7288	NPC152212
Intermediate Similarity	0.7283	NPC18402
Intermediate Similarity	0.7278	NPC326599
Intermediate Similarity	0.7278	NPC329595
Intermediate Similarity	0.7273	NPC81218
Intermediate Similarity	0.7273	NPC158376
Intermediate Similarity	0.7273	NPC306555
Intermediate Similarity	0.7273	NPC12053
Intermediate Similarity	0.7273	NPC117188
Intermediate Similarity	0.7273	NPC205421
Intermediate Similarity	0.7273	NPC145832
Intermediate Similarity	0.7273	NPC474931
Intermediate Similarity	0.7267	NPC40389
Intermediate Similarity	0.7267	NPC78359
Intermediate Similarity	0.7267	NPC129603
Intermediate Similarity	0.7267	NPC315707
Intermediate Similarity	0.7267	NPC65490
Intermediate Similarity	0.7267	NPC148014
Intermediate Similarity	0.7262	NPC211296
Intermediate Similarity	0.7262	NPC474940
Intermediate Similarity	0.7262	NPC477565
Intermediate Similarity	0.7262	NPC159697
Intermediate Similarity	0.7262	NPC474795
Intermediate Similarity	0.7262	NPC130959
Intermediate Similarity	0.7262	NPC303013
Intermediate Similarity	0.7262	NPC103379
Intermediate Similarity	0.7257	NPC196447
Intermediate Similarity	0.7257	NPC136508
Intermediate Similarity	0.7257	NPC212794
Intermediate Similarity	0.7257	NPC477563
Intermediate Similarity	0.7257	NPC78222
Intermediate Similarity	0.7257	NPC13504
Intermediate Similarity	0.7257	NPC306843
Intermediate Similarity	0.7257	NPC253043
Intermediate Similarity	0.7257	NPC96603
Intermediate Similarity	0.7256	NPC265075
Intermediate Similarity	0.725	NPC26394
Intermediate Similarity	0.7247	NPC108434
Intermediate Similarity	0.7247	NPC475215
Intermediate Similarity	0.7244	NPC470724
Intermediate Similarity	0.7238	NPC119068
Intermediate Similarity	0.7238	NPC40496
Intermediate Similarity	0.7238	NPC99179
Intermediate Similarity	0.7234	NPC66909
Intermediate Similarity	0.7233	NPC191395
Intermediate Similarity	0.7232	NPC204908
Intermediate Similarity	0.7232	NPC83198
Intermediate Similarity	0.7229	NPC36732
Intermediate Similarity	0.7229	NPC17760
Intermediate Similarity	0.7229	NPC185838
Intermediate Similarity	0.7228	NPC57036
Intermediate Similarity	0.7225	NPC22014
Intermediate Similarity	0.7222	NPC54743
Intermediate Similarity	0.7222	NPC193528
Intermediate Similarity	0.7222	NPC474470
Intermediate Similarity	0.7222	NPC177160
Intermediate Similarity	0.7222	NPC10737
Intermediate Similarity	0.7222	NPC209985
Intermediate Similarity	0.7222	NPC263367
Intermediate Similarity	0.7222	NPC477939
Intermediate Similarity	0.7222	NPC29799
Intermediate Similarity	0.7222	NPC156502
Intermediate Similarity	0.7219	NPC256124
Intermediate Similarity	0.7212	NPC186033
Intermediate Similarity	0.7209	NPC323443
Intermediate Similarity	0.7209	NPC180756
Intermediate Similarity	0.7209	NPC190931
Intermediate Similarity	0.7208	NPC150026
Intermediate Similarity	0.7205	NPC187616
Intermediate Similarity	0.7205	NPC49603
Intermediate Similarity	0.7205	NPC193026
Intermediate Similarity	0.7205	NPC473054
Intermediate Similarity	0.7205	NPC473107
Intermediate Similarity	0.7202	NPC24233
Intermediate Similarity	0.7202	NPC135538
Intermediate Similarity	0.7202	NPC428
Intermediate Similarity	0.7202	NPC246587
Intermediate Similarity	0.7202	NPC147390
Intermediate Similarity	0.7202	NPC476571
Intermediate Similarity	0.7202	NPC474397
Intermediate Similarity	0.72	NPC1229
Intermediate Similarity	0.7198	NPC230276
Intermediate Similarity	0.7198	NPC257269
Intermediate Similarity	0.7197	NPC473993
Intermediate Similarity	0.7197	NPC469386
Intermediate Similarity	0.7195	NPC66518
Intermediate Similarity	0.7191	NPC329911
Intermediate Similarity	0.7191	NPC6152
Intermediate Similarity	0.719	NPC129176
Intermediate Similarity	0.7189	NPC186546
Intermediate Similarity	0.7189	NPC237579
Intermediate Similarity	0.7189	NPC476576
Intermediate Similarity	0.7188	NPC230219
Intermediate Similarity	0.7184	NPC4304
Intermediate Similarity	0.7184	NPC166014

Drug Structure

NPD5709 OpenBabel08211708292D 32 33 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 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 -0.8660 1.5000 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 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -2.5981 -2.5000 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 0.0000 -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 -0.8660 -1.5000 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 -4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -7.7942 -1.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 O 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 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 -3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 4 1 6 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 20 25 1 0 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 6 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003626
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.22
ALogP	0.0664
MLogP	3.33
XLogP	3.674
HDA	4
HBD	3
Rotatable Bonds	17
TPSA	88.02
RO5 Violation	1