NPASS drugs

Drug Information

Drug ID:	NPD5934
Drug Name:
Molecular Formula:	C24H28FN3O
Canonical SMILES:	CN=C(Cc1ccc2c(c1)n(cc2)C1CCN(CC1)CCc1ccccc1F)O
Standard InCHI:	InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)
Standard InCHIKey:	CQEOXWCXSBFJMB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5934

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	340
0.1-0.2	2444
0.2-0.3	10873
0.3-0.4	12113
0.4-0.5	2314
0.5-0.6	1267
0.6-0.7	1137
0.7-0.8	381
0.8-0.85	20
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	0.8688	NPC129721
Intermediate Similarity	0.84	NPC95783
Intermediate Similarity	0.8214	NPC63751
Intermediate Similarity	0.8068	NPC15102
Intermediate Similarity	0.8049	NPC469760
Intermediate Similarity	0.8049	NPC469786
Intermediate Similarity	0.8049	NPC469763
Intermediate Similarity	0.8049	NPC25008
Intermediate Similarity	0.8049	NPC73952
Intermediate Similarity	0.8049	NPC469765
Intermediate Similarity	0.8049	NPC259644
Intermediate Similarity	0.8047	NPC474561
Intermediate Similarity	0.8047	NPC49954
Intermediate Similarity	0.8037	NPC40070
Intermediate Similarity	0.8025	NPC251722
Intermediate Similarity	0.8025	NPC314102
Intermediate Similarity	0.8	NPC70922
Intermediate Similarity	0.8	NPC75540
Intermediate Similarity	0.8	NPC211572
Intermediate Similarity	0.8	NPC80597
Intermediate Similarity	0.8	NPC212376
Intermediate Similarity	0.7989	NPC248462
Intermediate Similarity	0.7976	NPC282231
Intermediate Similarity	0.7964	NPC230869
Intermediate Similarity	0.7955	NPC19679
Intermediate Similarity	0.7953	NPC194411
Intermediate Similarity	0.7952	NPC51054
Intermediate Similarity	0.7941	NPC160105
Intermediate Similarity	0.7931	NPC59269
Intermediate Similarity	0.7929	NPC194640
Intermediate Similarity	0.7919	NPC469938
Intermediate Similarity	0.7917	NPC81229
Intermediate Similarity	0.7917	NPC279918
Intermediate Similarity	0.7917	NPC255229
Intermediate Similarity	0.7895	NPC317430
Intermediate Similarity	0.7865	NPC62510
Intermediate Similarity	0.7861	NPC313791
Intermediate Similarity	0.7857	NPC56765
Intermediate Similarity	0.7844	NPC469785
Intermediate Similarity	0.7829	NPC326575
Intermediate Similarity	0.7824	NPC311276
Intermediate Similarity	0.7816	NPC275305
Intermediate Similarity	0.7816	NPC189812
Intermediate Similarity	0.7816	NPC37423
Intermediate Similarity	0.7816	NPC329688
Intermediate Similarity	0.7803	NPC158129
Intermediate Similarity	0.7799	NPC150259
Intermediate Similarity	0.7798	NPC469762
Intermediate Similarity	0.7791	NPC314372
Intermediate Similarity	0.7771	NPC472122
Intermediate Similarity	0.7771	NPC24594
Intermediate Similarity	0.7771	NPC150048
Intermediate Similarity	0.7771	NPC470233
Intermediate Similarity	0.7771	NPC203754
Intermediate Similarity	0.7759	NPC314603
Intermediate Similarity	0.7733	NPC54988
Intermediate Similarity	0.7727	NPC68354
Intermediate Similarity	0.7727	NPC64436
Intermediate Similarity	0.7727	NPC151939
Intermediate Similarity	0.7725	NPC475070
Intermediate Similarity	0.7719	NPC478182
Intermediate Similarity	0.7706	NPC44773
Intermediate Similarity	0.7706	NPC215584
Intermediate Similarity	0.7706	NPC131718
Intermediate Similarity	0.7697	NPC233936
Intermediate Similarity	0.7697	NPC470111
Intermediate Similarity	0.7688	NPC201700
Intermediate Similarity	0.7684	NPC176199
Intermediate Similarity	0.7684	NPC215795
Intermediate Similarity	0.7684	NPC133261
Intermediate Similarity	0.7677	NPC471311
Intermediate Similarity	0.7677	NPC471313
Intermediate Similarity	0.767	NPC121903
Intermediate Similarity	0.767	NPC134586
Intermediate Similarity	0.7669	NPC190296
Intermediate Similarity	0.7661	NPC478185
Intermediate Similarity	0.7657	NPC472123
Intermediate Similarity	0.7647	NPC206819
Intermediate Similarity	0.7647	NPC318065
Intermediate Similarity	0.764	NPC472105
Intermediate Similarity	0.764	NPC15840
Intermediate Similarity	0.764	NPC169433
Intermediate Similarity	0.764	NPC187827
Intermediate Similarity	0.7634	NPC229332
Intermediate Similarity	0.7633	NPC285469
Intermediate Similarity	0.763	NPC98187
Intermediate Similarity	0.7627	NPC248454
Intermediate Similarity	0.7627	NPC211997
Intermediate Similarity	0.7605	NPC24678
Intermediate Similarity	0.7605	NPC105818
Intermediate Similarity	0.7595	NPC324611
Intermediate Similarity	0.7593	NPC104483
Intermediate Similarity	0.7561	NPC20144
Intermediate Similarity	0.7557	NPC471294
Intermediate Similarity	0.7556	NPC472109
Intermediate Similarity	0.7556	NPC472110
Intermediate Similarity	0.7554	NPC473763
Intermediate Similarity	0.7554	NPC117244
Intermediate Similarity	0.7544	NPC293487
Intermediate Similarity	0.7544	NPC135141
Intermediate Similarity	0.7544	NPC92796
Intermediate Similarity	0.7544	NPC41257
Intermediate Similarity	0.7542	NPC300688
Intermediate Similarity	0.7532	NPC46358
Intermediate Similarity	0.7527	NPC474707
Intermediate Similarity	0.7527	NPC94752
Intermediate Similarity	0.7514	NPC90723
Intermediate Similarity	0.7514	NPC102423
Intermediate Similarity	0.7514	NPC40779
Intermediate Similarity	0.7514	NPC478184
Intermediate Similarity	0.7513	NPC303820
Intermediate Similarity	0.7513	NPC23420
Intermediate Similarity	0.7513	NPC205254
Intermediate Similarity	0.7513	NPC106771
Intermediate Similarity	0.75	NPC113626
Intermediate Similarity	0.7486	NPC204565
Intermediate Similarity	0.7485	NPC73767
Intermediate Similarity	0.7485	NPC286427
Intermediate Similarity	0.7485	NPC110126
Intermediate Similarity	0.7474	NPC52909
Intermediate Similarity	0.7474	NPC94211
Intermediate Similarity	0.7474	NPC475935
Intermediate Similarity	0.7472	NPC267885
Intermediate Similarity	0.7471	NPC471178
Intermediate Similarity	0.7471	NPC207726
Intermediate Similarity	0.747	NPC159856
Intermediate Similarity	0.7459	NPC48938
Intermediate Similarity	0.7459	NPC163055
Intermediate Similarity	0.7457	NPC16667
Intermediate Similarity	0.7457	NPC471177
Intermediate Similarity	0.7457	NPC59779
Intermediate Similarity	0.7457	NPC124542
Intermediate Similarity	0.7446	NPC65215
Intermediate Similarity	0.7446	NPC321708
Intermediate Similarity	0.7446	NPC173028
Intermediate Similarity	0.7443	NPC280548
Intermediate Similarity	0.7439	NPC469780
Intermediate Similarity	0.7439	NPC469761
Intermediate Similarity	0.7439	NPC469768
Intermediate Similarity	0.7439	NPC469783
Intermediate Similarity	0.7439	NPC469784
Intermediate Similarity	0.7439	NPC469767
Intermediate Similarity	0.7439	NPC469779
Intermediate Similarity	0.7432	NPC171171
Intermediate Similarity	0.7432	NPC62749
Intermediate Similarity	0.743	NPC111275
Intermediate Similarity	0.7429	NPC478183
Intermediate Similarity	0.7419	NPC324149
Intermediate Similarity	0.7419	NPC99666
Intermediate Similarity	0.7418	NPC472294
Intermediate Similarity	0.7416	NPC149155
Intermediate Similarity	0.7416	NPC203468
Intermediate Similarity	0.7416	NPC110500
Intermediate Similarity	0.7414	NPC78375
Intermediate Similarity	0.7414	NPC469813
Intermediate Similarity	0.7414	NPC476446
Intermediate Similarity	0.7412	NPC325903
Intermediate Similarity	0.7407	NPC474916
Intermediate Similarity	0.7403	NPC48564
Intermediate Similarity	0.7403	NPC71037
Intermediate Similarity	0.7403	NPC182570
Intermediate Similarity	0.7403	NPC265605
Intermediate Similarity	0.7396	NPC53947
Intermediate Similarity	0.7396	NPC33421
Intermediate Similarity	0.7394	NPC469766
Intermediate Similarity	0.7391	NPC472323
Intermediate Similarity	0.7391	NPC317030
Intermediate Similarity	0.7389	NPC248041
Intermediate Similarity	0.7389	NPC213468
Intermediate Similarity	0.7389	NPC126709
Intermediate Similarity	0.7386	NPC78020
Intermediate Similarity	0.7381	NPC471957
Intermediate Similarity	0.7381	NPC201380
Intermediate Similarity	0.7381	NPC179787
Intermediate Similarity	0.7377	NPC163421
Intermediate Similarity	0.7377	NPC188387
Intermediate Similarity	0.7375	NPC256893
Intermediate Similarity	0.7365	NPC285731
Intermediate Similarity	0.7363	NPC472108
Intermediate Similarity	0.7363	NPC139291
Intermediate Similarity	0.7362	NPC84911
Intermediate Similarity	0.7362	NPC105127
Intermediate Similarity	0.7354	NPC227582
Intermediate Similarity	0.7351	NPC213629
Intermediate Similarity	0.7345	NPC91895
Intermediate Similarity	0.7344	NPC211813
Intermediate Similarity	0.7344	NPC193761
Intermediate Similarity	0.7344	NPC57398
Intermediate Similarity	0.7341	NPC6436
Intermediate Similarity	0.7341	NPC67056
Intermediate Similarity	0.7337	NPC321911
Intermediate Similarity	0.7337	NPC478077
Intermediate Similarity	0.7337	NPC235684
Intermediate Similarity	0.7333	NPC314957
Intermediate Similarity	0.7333	NPC234987
Intermediate Similarity	0.7333	NPC145885
Intermediate Similarity	0.7333	NPC84827
Intermediate Similarity	0.7333	NPC14113
Intermediate Similarity	0.733	NPC56233
Intermediate Similarity	0.7326	NPC141353

Drug Structure

NPD5934 OpenBabel08211708292D 30 33 0 0 0 0 0 0 0 0999 V2000 -5.1352 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.1285 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 -1.0827 1.2024 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 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 2.5981 -0.5000 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 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 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 -3.7969 -3.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 -3.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 15 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 3 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9908587
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.22
ALogP	-0.1107
MLogP	3.55
XLogP	5.491
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	40.76
RO5 Violation	1