NPASS drugs

Drug Information

Drug ID:	NPD6630
Drug Name:
Molecular Formula:	C26H33F3N2O2
Canonical SMILES:	OC(=O)C1(CCCCC1)CCN1CC[C@H]2[C@H](C1)[C@@H](C)c1c(C2)[nH]c2c1cc(cc2)C(F)(F)F
Standard InCHI:	InChI=1S/C26H33F3N2O2/c1-16-20-15-31(12-10-25(24(32)33)8-3-2-4-9-25)11-7-17(20)13-22-23(16)19-14-18(26(27,28)29)5-6-21(19)30-22/h5-6,14,16-17,20,30H,2-4,7-13,15H2,1H3,(H,32,33)/t16-,17-,20-/m1/s1
Standard InCHIKey:	WAOZNBXSEVIAGX-MBOZVWFJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6630

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	228
0.1-0.2	1172
0.2-0.3	5647
0.3-0.4	17326
0.4-0.5	3420
0.5-0.6	1530
0.6-0.7	1165
0.7-0.8	384
0.8-0.85	18
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	0.8427	NPC213468
Intermediate Similarity	0.8333	NPC181502
Intermediate Similarity	0.8333	NPC85066
Intermediate Similarity	0.8216	NPC329858
Intermediate Similarity	0.8125	NPC162730
Intermediate Similarity	0.8065	NPC175474
Intermediate Similarity	0.8045	NPC6982
Intermediate Similarity	0.8031	NPC474116
Intermediate Similarity	0.8021	NPC81654
Intermediate Similarity	0.8021	NPC79129
Intermediate Similarity	0.8021	NPC313985
Intermediate Similarity	0.8021	NPC314333
Intermediate Similarity	0.8021	NPC195461
Intermediate Similarity	0.8021	NPC49196
Intermediate Similarity	0.8021	NPC249150
Intermediate Similarity	0.802	NPC234999
Intermediate Similarity	0.801	NPC52557
Intermediate Similarity	0.801	NPC50503
Intermediate Similarity	0.7989	NPC280548
Intermediate Similarity	0.7989	NPC19679
Intermediate Similarity	0.7965	NPC33421
Intermediate Similarity	0.7957	NPC99428
Intermediate Similarity	0.7947	NPC195239
Intermediate Similarity	0.7947	NPC157828
Intermediate Similarity	0.794	NPC475778
Intermediate Similarity	0.7923	NPC219336
Intermediate Similarity	0.791	NPC16667
Intermediate Similarity	0.7906	NPC11445
Intermediate Similarity	0.7879	NPC284102
Intermediate Similarity	0.7869	NPC217372
Intermediate Similarity	0.7869	NPC15573
Intermediate Similarity	0.7869	NPC183662
Intermediate Similarity	0.7868	NPC477065
Intermediate Similarity	0.7865	NPC21174
Intermediate Similarity	0.7865	NPC271797
Intermediate Similarity	0.7833	NPC154293
Intermediate Similarity	0.7802	NPC477976
Intermediate Similarity	0.7797	NPC67056
Intermediate Similarity	0.7778	NPC63199
Intermediate Similarity	0.7778	NPC111602
Intermediate Similarity	0.7778	NPC102338
Intermediate Similarity	0.7778	NPC196251
Intermediate Similarity	0.7766	NPC62749
Intermediate Similarity	0.776	NPC329688
Intermediate Similarity	0.776	NPC189812
Intermediate Similarity	0.7754	NPC472294
Intermediate Similarity	0.7749	NPC55493
Intermediate Similarity	0.7749	NPC47190
Intermediate Similarity	0.7737	NPC206967
Intermediate Similarity	0.7735	NPC201700
Intermediate Similarity	0.7735	NPC78020
Intermediate Similarity	0.7732	NPC473747
Intermediate Similarity	0.7727	NPC38736
Intermediate Similarity	0.7727	NPC18661
Intermediate Similarity	0.7717	NPC267885
Intermediate Similarity	0.7711	NPC204303
Intermediate Similarity	0.7692	NPC241024
Intermediate Similarity	0.7688	NPC469896
Intermediate Similarity	0.7688	NPC300688
Intermediate Similarity	0.7684	NPC184476
Intermediate Similarity	0.7684	NPC285469
Intermediate Similarity	0.7676	NPC111275
Intermediate Similarity	0.767	NPC200743
Intermediate Similarity	0.7667	NPC472587
Intermediate Similarity	0.7663	NPC203468
Intermediate Similarity	0.7663	NPC149155
Intermediate Similarity	0.7663	NPC110500
Intermediate Similarity	0.7653	NPC475151
Intermediate Similarity	0.7647	NPC469928
Intermediate Similarity	0.7637	NPC317430
Intermediate Similarity	0.7634	NPC248041
Intermediate Similarity	0.7634	NPC126709
Intermediate Similarity	0.7627	NPC207726
Intermediate Similarity	0.7626	NPC98715
Intermediate Similarity	0.7624	NPC470508
Intermediate Similarity	0.7614	NPC300183
Intermediate Similarity	0.7609	NPC472123
Intermediate Similarity	0.7609	NPC97525
Intermediate Similarity	0.7609	NPC34508
Intermediate Similarity	0.76	NPC124005
Intermediate Similarity	0.7592	NPC321708
Intermediate Similarity	0.7581	NPC151939
Intermediate Similarity	0.7581	NPC84827
Intermediate Similarity	0.7581	NPC14113
Intermediate Similarity	0.7581	NPC145885
Intermediate Similarity	0.7579	NPC235684
Intermediate Similarity	0.7579	NPC94752
Intermediate Similarity	0.7577	NPC19692
Intermediate Similarity	0.7577	NPC220151
Intermediate Similarity	0.7571	NPC259644
Intermediate Similarity	0.7571	NPC469763
Intermediate Similarity	0.7571	NPC469760
Intermediate Similarity	0.7571	NPC469786
Intermediate Similarity	0.7571	NPC25008
Intermediate Similarity	0.7571	NPC73952
Intermediate Similarity	0.7571	NPC469765
Intermediate Similarity	0.7566	NPC165201
Intermediate Similarity	0.7561	NPC330009
Intermediate Similarity	0.7554	NPC126492
Intermediate Similarity	0.7552	NPC472112
Intermediate Similarity	0.7552	NPC95783
Intermediate Similarity	0.7543	NPC477134
Intermediate Similarity	0.754	NPC283219
Intermediate Similarity	0.754	NPC55772
Intermediate Similarity	0.7528	NPC211572
Intermediate Similarity	0.7528	NPC80597
Intermediate Similarity	0.7528	NPC212376
Intermediate Similarity	0.7528	NPC70922
Intermediate Similarity	0.7528	NPC75540
Intermediate Similarity	0.7527	NPC288785
Intermediate Similarity	0.7526	NPC269886
Intermediate Similarity	0.7526	NPC472210
Intermediate Similarity	0.7526	NPC472295
Intermediate Similarity	0.7526	NPC247735
Intermediate Similarity	0.7526	NPC81802
Intermediate Similarity	0.7514	NPC161861
Intermediate Similarity	0.7512	NPC46225
Intermediate Similarity	0.7512	NPC225821
Intermediate Similarity	0.75	NPC194411
Intermediate Similarity	0.75	NPC187951
Intermediate Similarity	0.75	NPC232130
Intermediate Similarity	0.75	NPC2949
Intermediate Similarity	0.75	NPC198339
Intermediate Similarity	0.75	NPC37548
Intermediate Similarity	0.75	NPC91179
Intermediate Similarity	0.75	NPC56765
Intermediate Similarity	0.7488	NPC475165
Intermediate Similarity	0.7488	NPC473310
Intermediate Similarity	0.7487	NPC289299
Intermediate Similarity	0.7487	NPC57994
Intermediate Similarity	0.7487	NPC478077
Intermediate Similarity	0.7486	NPC129042
Intermediate Similarity	0.7475	NPC294909
Intermediate Similarity	0.7475	NPC128265
Intermediate Similarity	0.7475	NPC312870
Intermediate Similarity	0.7475	NPC127677
Intermediate Similarity	0.7475	NPC258062
Intermediate Similarity	0.7475	NPC214428
Intermediate Similarity	0.7475	NPC199851
Intermediate Similarity	0.7475	NPC254240
Intermediate Similarity	0.7474	NPC472119
Intermediate Similarity	0.7474	NPC472113
Intermediate Similarity	0.7474	NPC228835
Intermediate Similarity	0.746	NPC302191
Intermediate Similarity	0.7453	NPC476491
Intermediate Similarity	0.7451	NPC250129
Intermediate Similarity	0.7448	NPC472323
Intermediate Similarity	0.7448	NPC119700
Intermediate Similarity	0.7447	NPC270009
Intermediate Similarity	0.7444	NPC469762
Intermediate Similarity	0.7443	NPC21605
Intermediate Similarity	0.7438	NPC271862
Intermediate Similarity	0.7435	NPC476319
Intermediate Similarity	0.7429	NPC470440
Intermediate Similarity	0.7424	NPC32200
Intermediate Similarity	0.7421	NPC470205
Intermediate Similarity	0.7421	NPC139291
Intermediate Similarity	0.7421	NPC472108
Intermediate Similarity	0.7421	NPC143533
Intermediate Similarity	0.7418	NPC194881
Intermediate Similarity	0.7413	NPC185742
Intermediate Similarity	0.7413	NPC475847
Intermediate Similarity	0.7411	NPC229332
Intermediate Similarity	0.7407	NPC15840
Intermediate Similarity	0.7404	NPC477714
Intermediate Similarity	0.7403	NPC41257
Intermediate Similarity	0.7402	NPC475422
Intermediate Similarity	0.74	NPC476874
Intermediate Similarity	0.7399	NPC59084
Intermediate Similarity	0.7394	NPC68354
Intermediate Similarity	0.7391	NPC474561
Intermediate Similarity	0.7391	NPC49954
Intermediate Similarity	0.7391	NPC160105
Intermediate Similarity	0.7389	NPC469785
Intermediate Similarity	0.7389	NPC87755
Intermediate Similarity	0.7387	NPC252338
Intermediate Similarity	0.7385	NPC472292
Intermediate Similarity	0.738	NPC275305
Intermediate Similarity	0.738	NPC469938
Intermediate Similarity	0.738	NPC37423
Intermediate Similarity	0.7377	NPC311276
Intermediate Similarity	0.7377	NPC90723
Intermediate Similarity	0.7377	NPC271734
Intermediate Similarity	0.7376	NPC277350
Intermediate Similarity	0.7374	NPC265576
Intermediate Similarity	0.7371	NPC242556
Intermediate Similarity	0.7368	NPC192270
Intermediate Similarity	0.7368	NPC71037
Intermediate Similarity	0.7363	NPC473320
Intermediate Similarity	0.7363	NPC44773
Intermediate Similarity	0.7363	NPC215584
Intermediate Similarity	0.736	NPC245916
Intermediate Similarity	0.7356	NPC63157
Intermediate Similarity	0.7356	NPC473868
Intermediate Similarity	0.7354	NPC176199
Intermediate Similarity	0.7354	NPC248462
Intermediate Similarity	0.7354	NPC215795
Intermediate Similarity	0.7351	NPC63751
Intermediate Similarity	0.7348	NPC286427
Intermediate Similarity	0.7347	NPC45850

Drug Structure

NPD6630 OpenBabel08211710072D 35 39 0 0 1 0 0 0 0 0999 V2000 -3.3752 0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9220 -2.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2069 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -3.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 -2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6834 -4.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -3.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 -1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -0.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6701 -1.9287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0004 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.4464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0001 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 -4.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 -3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 4.8152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 4.2486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 3.9572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 -2.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6386 -5.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9019 -4.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 -4.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 1 1 1 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 7 1 1 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 15 1 6 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000043
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10004545
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.25
ALogP	-1.0719
MLogP	3.55
XLogP	6.354
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	56.33
RO5 Violation	1