NPASS drugs

Drug Information

Drug ID:	NPD6203
Drug Name:
Molecular Formula:	C25H25N3O
Canonical SMILES:	OC(=NCc1c[nH]c2c1cccc2)[C@@H]1CCCN1Cc1cccc2c1cccc2
Standard InCHI:	InChI=1S/C25H25N3O/c29-25(27-16-20-15-26-23-12-4-3-11-22(20)23)24-13-6-14-28(24)17-19-9-5-8-18-7-1-2-10-21(18)19/h1-5,7-12,15,24,26H,6,13-14,16-17H2,(H,27,29)/t24-/m0/s1
Standard InCHIKey:	CUWTVICBYHBSOX-DEOSSOPVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6203

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	400
0.1-0.2	3479
0.2-0.3	13840
0.3-0.4	8539
0.4-0.5	1967
0.5-0.6	1215
0.6-0.7	898
0.7-0.8	442
0.8-0.85	89
0.85-0.9	20
0.9-0.95	1
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	0.9036	NPC59269
High Similarity	0.8941	NPC15102
High Similarity	0.8902	NPC63751
High Similarity	0.8765	NPC92796
High Similarity	0.8765	NPC135141
High Similarity	0.8623	NPC194411
High Similarity	0.8614	NPC474561
High Similarity	0.8614	NPC49954
High Similarity	0.8606	NPC194640
High Similarity	0.8598	NPC279918
High Similarity	0.8553	NPC288838
High Similarity	0.8545	NPC282231
High Similarity	0.8519	NPC469765
High Similarity	0.8519	NPC25008
High Similarity	0.8519	NPC469786
High Similarity	0.8519	NPC259644
High Similarity	0.8519	NPC469760
High Similarity	0.8519	NPC469763
High Similarity	0.8519	NPC73952
High Similarity	0.8509	NPC53947
High Similarity	0.8503	NPC160105
Intermediate Similarity	0.8491	NPC314372
Intermediate Similarity	0.848	NPC68354
Intermediate Similarity	0.8476	NPC216643
Intermediate Similarity	0.8471	NPC37423
Intermediate Similarity	0.8471	NPC275305
Intermediate Similarity	0.8466	NPC321708
Intermediate Similarity	0.8466	NPC75540
Intermediate Similarity	0.8466	NPC211572
Intermediate Similarity	0.8466	NPC80597
Intermediate Similarity	0.8466	NPC212376
Intermediate Similarity	0.8466	NPC70922
Intermediate Similarity	0.8415	NPC469785
Intermediate Similarity	0.8409	NPC17059
Intermediate Similarity	0.8393	NPC54988
Intermediate Similarity	0.8365	NPC190296
Intermediate Similarity	0.8364	NPC469762
Intermediate Similarity	0.8343	NPC201700
Intermediate Similarity	0.8333	NPC233936
Intermediate Similarity	0.8324	NPC176199
Intermediate Similarity	0.8324	NPC215795
Intermediate Similarity	0.8315	NPC95783
Intermediate Similarity	0.8313	NPC206819
Intermediate Similarity	0.8313	NPC56765
Intermediate Similarity	0.8313	NPC318065
Intermediate Similarity	0.8313	NPC41257
Intermediate Similarity	0.8306	NPC303820
Intermediate Similarity	0.8306	NPC106771
Intermediate Similarity	0.8306	NPC23420
Intermediate Similarity	0.8306	NPC205254
Intermediate Similarity	0.8304	NPC314603
Intermediate Similarity	0.8282	NPC105818
Intermediate Similarity	0.8282	NPC24678
Intermediate Similarity	0.8261	NPC475935
Intermediate Similarity	0.8261	NPC159856
Intermediate Similarity	0.8261	NPC94211
Intermediate Similarity	0.8261	NPC52909
Intermediate Similarity	0.8258	NPC213629
Intermediate Similarity	0.8249	NPC474707
Intermediate Similarity	0.8204	NPC230869
Intermediate Similarity	0.8202	NPC204565
Intermediate Similarity	0.8202	NPC317030
Intermediate Similarity	0.8191	NPC314957
Intermediate Similarity	0.8176	NPC110126
Intermediate Similarity	0.8176	NPC73767
Intermediate Similarity	0.8171	NPC300688
Intermediate Similarity	0.8166	NPC317105
Intermediate Similarity	0.8166	NPC311276
Intermediate Similarity	0.8165	NPC105127
Intermediate Similarity	0.8161	NPC151939
Intermediate Similarity	0.8161	NPC248454
Intermediate Similarity	0.8156	NPC65215
Intermediate Similarity	0.8156	NPC173028
Intermediate Similarity	0.8155	NPC215584
Intermediate Similarity	0.8155	NPC44773
Intermediate Similarity	0.8146	NPC94752
Intermediate Similarity	0.8144	NPC286427
Intermediate Similarity	0.8142	NPC229332
Intermediate Similarity	0.8125	NPC469783
Intermediate Similarity	0.8125	NPC469767
Intermediate Similarity	0.8125	NPC469779
Intermediate Similarity	0.8125	NPC469768
Intermediate Similarity	0.8125	NPC469780
Intermediate Similarity	0.8125	NPC469784
Intermediate Similarity	0.8125	NPC469761
Intermediate Similarity	0.8118	NPC193761
Intermediate Similarity	0.8101	NPC96102
Intermediate Similarity	0.8075	NPC469766
Intermediate Similarity	0.8072	NPC325903
Intermediate Similarity	0.8059	NPC40779
Intermediate Similarity	0.805	NPC84911
Intermediate Similarity	0.8049	NPC471957
Intermediate Similarity	0.8047	NPC131718
Intermediate Similarity	0.8046	NPC203468
Intermediate Similarity	0.8046	NPC149155
Intermediate Similarity	0.8046	NPC110500
Intermediate Similarity	0.8043	NPC227582
Intermediate Similarity	0.8042	NPC166492
Intermediate Similarity	0.8042	NPC473362
Intermediate Similarity	0.8041	NPC477715
Intermediate Similarity	0.8034	NPC165495
Intermediate Similarity	0.8034	NPC228835
Intermediate Similarity	0.8011	NPC248041
Intermediate Similarity	0.8011	NPC283219
Intermediate Similarity	0.8011	NPC213468
Intermediate Similarity	0.8011	NPC126709
Intermediate Similarity	0.8	NPC477714
Intermediate Similarity	0.8	NPC267885
Intermediate Similarity	0.8	NPC265576
Intermediate Similarity	0.8	NPC16667
Intermediate Similarity	0.7989	NPC99939
Intermediate Similarity	0.7989	NPC308931
Intermediate Similarity	0.7987	NPC29886
Intermediate Similarity	0.7987	NPC261195
Intermediate Similarity	0.7978	NPC474177
Intermediate Similarity	0.7978	NPC163055
Intermediate Similarity	0.7977	NPC280548
Intermediate Similarity	0.7976	NPC285469
Intermediate Similarity	0.7965	NPC49217
Intermediate Similarity	0.7955	NPC145885
Intermediate Similarity	0.7955	NPC14113
Intermediate Similarity	0.7955	NPC84827
Intermediate Similarity	0.7953	NPC90723
Intermediate Similarity	0.7943	NPC189812
Intermediate Similarity	0.7943	NPC329688
Intermediate Similarity	0.7935	NPC133366
Intermediate Similarity	0.7927	NPC75726
Intermediate Similarity	0.7927	NPC31385
Intermediate Similarity	0.7927	NPC75634
Intermediate Similarity	0.7927	NPC110602
Intermediate Similarity	0.7919	NPC78020
Intermediate Similarity	0.7917	NPC207726
Intermediate Similarity	0.7914	NPC252338
Intermediate Similarity	0.7911	NPC473930
Intermediate Similarity	0.791	NPC11126
Intermediate Similarity	0.7904	NPC216713
Intermediate Similarity	0.7903	NPC473640
Intermediate Similarity	0.7903	NPC171317
Intermediate Similarity	0.7901	NPC279081
Intermediate Similarity	0.7898	NPC280852
Intermediate Similarity	0.7886	NPC477611
Intermediate Similarity	0.7865	NPC91179
Intermediate Similarity	0.7861	NPC293917
Intermediate Similarity	0.7861	NPC100321
Intermediate Similarity	0.7857	NPC200214
Intermediate Similarity	0.7853	NPC54420
Intermediate Similarity	0.7849	NPC102423
Intermediate Similarity	0.7848	NPC82295
Intermediate Similarity	0.7846	NPC478157
Intermediate Similarity	0.7845	NPC235684
Intermediate Similarity	0.784	NPC312092
Intermediate Similarity	0.7831	NPC469811
Intermediate Similarity	0.7831	NPC476073
Intermediate Similarity	0.7824	NPC129721
Intermediate Similarity	0.7816	NPC317430
Intermediate Similarity	0.7811	NPC38736
Intermediate Similarity	0.7807	NPC131887
Intermediate Similarity	0.7798	NPC470233
Intermediate Similarity	0.7791	NPC230002
Intermediate Similarity	0.7784	NPC321911
Intermediate Similarity	0.7784	NPC187951
Intermediate Similarity	0.7784	NPC37548
Intermediate Similarity	0.7778	NPC67056
Intermediate Similarity	0.7778	NPC475506
Intermediate Similarity	0.7778	NPC19679
Intermediate Similarity	0.7772	NPC478158
Intermediate Similarity	0.7772	NPC162860
Intermediate Similarity	0.7771	NPC63545
Intermediate Similarity	0.7771	NPC143872
Intermediate Similarity	0.7765	NPC51054
Intermediate Similarity	0.7755	NPC250835
Intermediate Similarity	0.7753	NPC284775
Intermediate Similarity	0.7738	NPC33421
Intermediate Similarity	0.7737	NPC155143
Intermediate Similarity	0.7736	NPC475450
Intermediate Similarity	0.7735	NPC472294
Intermediate Similarity	0.773	NPC477167
Intermediate Similarity	0.773	NPC316359
Intermediate Similarity	0.773	NPC304187
Intermediate Similarity	0.773	NPC473342
Intermediate Similarity	0.773	NPC99666
Intermediate Similarity	0.773	NPC315617
Intermediate Similarity	0.773	NPC477166
Intermediate Similarity	0.7727	NPC470498
Intermediate Similarity	0.7725	NPC179787
Intermediate Similarity	0.7725	NPC201380
Intermediate Similarity	0.7708	NPC475288
Intermediate Similarity	0.7692	NPC280290
Intermediate Similarity	0.7688	NPC304203
Intermediate Similarity	0.7684	NPC472123
Intermediate Similarity	0.7684	NPC313791
Intermediate Similarity	0.768	NPC48938
Intermediate Similarity	0.7674	NPC474880
Intermediate Similarity	0.7674	NPC475990
Intermediate Similarity	0.7674	NPC221786
Intermediate Similarity	0.7672	NPC74413
Intermediate Similarity	0.7668	NPC323927
Intermediate Similarity	0.7667	NPC314919
Intermediate Similarity	0.7661	NPC141353
Intermediate Similarity	0.766	NPC77555

Drug Structure

NPD6203 OpenBabel08211709092D 31 35 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 5.7631 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 -3.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -0.8660 -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 4.9540 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.0084 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 -2.5981 -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 3.1270 -1.9865 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 4.0405 -2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -3.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -3.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.6994 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 2.5032 0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -4.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 21 2 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 1 0 0 0 24 28 1 0 0 0 0 25 27 2 3 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006486
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.20
ALogP	-1.4113
MLogP	3.77
XLogP	6.975
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	51.62
RO5 Violation	1