NPASS drugs

Drug Information

Drug ID:	NPD6454
Drug Name:
Molecular Formula:	C26H21N3O
Canonical SMILES:	O=C1N(c2ccccc2)c2c(C1(Cc1ccncc1)Cc1ccncc1)cccc2
Standard InCHI:	InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
Standard InCHIKey:	YEJCDKJIEMIWRQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6454

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	412
0.1-0.2	2563
0.2-0.3	11099
0.3-0.4	12080
0.4-0.5	2031
0.5-0.6	1367
0.6-0.7	1033
0.7-0.8	297
0.8-0.85	7
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	0.8742	NPC56233
Intermediate Similarity	0.8438	NPC194881
Intermediate Similarity	0.8278	NPC65408
Intermediate Similarity	0.816	NPC478182
Intermediate Similarity	0.8107	NPC248462
Intermediate Similarity	0.8086	NPC293487
Intermediate Similarity	0.8081	NPC99939
Intermediate Similarity	0.8081	NPC308931
Intermediate Similarity	0.7952	NPC478183
Intermediate Similarity	0.7941	NPC64436
Intermediate Similarity	0.7941	NPC157583
Intermediate Similarity	0.7939	NPC478184
Intermediate Similarity	0.7937	NPC40070
Intermediate Similarity	0.7922	NPC314102
Intermediate Similarity	0.7922	NPC251722
Intermediate Similarity	0.7879	NPC478185
Intermediate Similarity	0.7844	NPC114637
Intermediate Similarity	0.7836	NPC237188
Intermediate Similarity	0.7785	NPC20144
Intermediate Similarity	0.7753	NPC476460
Intermediate Similarity	0.7751	NPC32534
Intermediate Similarity	0.7751	NPC91895
Intermediate Similarity	0.7725	NPC21174
Intermediate Similarity	0.7725	NPC271797
Intermediate Similarity	0.7709	NPC471386
Intermediate Similarity	0.7697	NPC129721
Intermediate Similarity	0.7669	NPC470233
Intermediate Similarity	0.7661	NPC161861
Intermediate Similarity	0.7647	NPC69914
Intermediate Similarity	0.764	NPC255909
Intermediate Similarity	0.7627	NPC17273
Intermediate Similarity	0.7627	NPC135601
Intermediate Similarity	0.7627	NPC141612
Intermediate Similarity	0.7622	NPC325903
Intermediate Similarity	0.7614	NPC467063
Intermediate Similarity	0.76	NPC476322
Intermediate Similarity	0.7595	NPC104483
Intermediate Similarity	0.7593	NPC470111
Intermediate Similarity	0.7586	NPC11126
Intermediate Similarity	0.7582	NPC476131
Intermediate Similarity	0.758	NPC150259
Intermediate Similarity	0.7569	NPC326422
Intermediate Similarity	0.756	NPC242116
Intermediate Similarity	0.7557	NPC470205
Intermediate Similarity	0.7545	NPC135141
Intermediate Similarity	0.7545	NPC92796
Intermediate Similarity	0.7543	NPC24864
Intermediate Similarity	0.7542	NPC103119
Intermediate Similarity	0.7531	NPC288838
Intermediate Similarity	0.7529	NPC284775
Intermediate Similarity	0.7514	NPC228835
Intermediate Similarity	0.7514	NPC477003
Intermediate Similarity	0.7514	NPC469529
Intermediate Similarity	0.75	NPC191415
Intermediate Similarity	0.75	NPC53947
Intermediate Similarity	0.7487	NPC317701
Intermediate Similarity	0.7486	NPC128244
Intermediate Similarity	0.7486	NPC213468
Intermediate Similarity	0.7486	NPC12649
Intermediate Similarity	0.7485	NPC477974
Intermediate Similarity	0.7473	NPC304203
Intermediate Similarity	0.7471	NPC280852
Intermediate Similarity	0.7469	NPC470440
Intermediate Similarity	0.7469	NPC86288
Intermediate Similarity	0.7459	NPC201266
Intermediate Similarity	0.7459	NPC117244
Intermediate Similarity	0.7459	NPC220797
Intermediate Similarity	0.7459	NPC475914
Intermediate Similarity	0.7459	NPC268744
Intermediate Similarity	0.7459	NPC474318
Intermediate Similarity	0.7459	NPC153123
Intermediate Similarity	0.7459	NPC473763
Intermediate Similarity	0.7458	NPC102755
Intermediate Similarity	0.7443	NPC73994
Intermediate Similarity	0.7432	NPC91958
Intermediate Similarity	0.743	NPC478077
Intermediate Similarity	0.743	NPC94752
Intermediate Similarity	0.7425	NPC51054
Intermediate Similarity	0.7423	NPC478186
Intermediate Similarity	0.7423	NPC63545
Intermediate Similarity	0.7421	NPC169433
Intermediate Similarity	0.7419	NPC252338
Intermediate Similarity	0.7419	NPC166209
Intermediate Similarity	0.7419	NPC13456
Intermediate Similarity	0.7419	NPC77241
Intermediate Similarity	0.7419	NPC269203
Intermediate Similarity	0.7418	NPC216550
Intermediate Similarity	0.7417	NPC46358
Intermediate Similarity	0.7416	NPC21429
Intermediate Similarity	0.7412	NPC265100
Intermediate Similarity	0.741	NPC200214
Intermediate Similarity	0.741	NPC200743
Intermediate Similarity	0.7405	NPC474916
Intermediate Similarity	0.74	NPC48564
Intermediate Similarity	0.74	NPC265605
Intermediate Similarity	0.74	NPC182570
Intermediate Similarity	0.7396	NPC215584
Intermediate Similarity	0.7396	NPC44773
Intermediate Similarity	0.7396	NPC255229
Intermediate Similarity	0.7396	NPC81229
Intermediate Similarity	0.7389	NPC17059
Intermediate Similarity	0.7381	NPC216643
Intermediate Similarity	0.7378	NPC469811
Intermediate Similarity	0.7378	NPC201380
Intermediate Similarity	0.7378	NPC179787
Intermediate Similarity	0.7375	NPC73767
Intermediate Similarity	0.7374	NPC133003
Intermediate Similarity	0.7368	NPC42372
Intermediate Similarity	0.7365	NPC297486
Intermediate Similarity	0.7365	NPC471402
Intermediate Similarity	0.7365	NPC240136
Intermediate Similarity	0.7362	NPC314372
Intermediate Similarity	0.7356	NPC477976
Intermediate Similarity	0.7351	NPC329825
Intermediate Similarity	0.7351	NPC167710
Intermediate Similarity	0.7351	NPC227582
Intermediate Similarity	0.7348	NPC321708
Intermediate Similarity	0.7346	NPC190296
Intermediate Similarity	0.734	NPC260900
Intermediate Similarity	0.7337	NPC80681
Intermediate Similarity	0.7337	NPC56765
Intermediate Similarity	0.7333	NPC470731
Intermediate Similarity	0.7333	NPC321911
Intermediate Similarity	0.7333	NPC62749
Intermediate Similarity	0.7329	NPC469761
Intermediate Similarity	0.7329	NPC469767
Intermediate Similarity	0.7329	NPC469784
Intermediate Similarity	0.7329	NPC469783
Intermediate Similarity	0.7329	NPC469768
Intermediate Similarity	0.7329	NPC469779
Intermediate Similarity	0.7329	NPC469780
Intermediate Similarity	0.7322	NPC47190
Intermediate Similarity	0.7314	NPC469938
Intermediate Similarity	0.7312	NPC131887
Intermediate Similarity	0.731	NPC317105
Intermediate Similarity	0.7308	NPC324091
Intermediate Similarity	0.7305	NPC138842
Intermediate Similarity	0.7305	NPC281094
Intermediate Similarity	0.7296	NPC96102
Intermediate Similarity	0.7289	NPC24678
Intermediate Similarity	0.7289	NPC473878
Intermediate Similarity	0.7289	NPC105818
Intermediate Similarity	0.7284	NPC469766
Intermediate Similarity	0.7283	NPC70949
Intermediate Similarity	0.7278	NPC286427
Intermediate Similarity	0.7273	NPC74413
Intermediate Similarity	0.7267	NPC88097
Intermediate Similarity	0.7267	NPC110126
Intermediate Similarity	0.7263	NPC143533
Intermediate Similarity	0.7261	NPC256893
Intermediate Similarity	0.7256	NPC159856
Intermediate Similarity	0.725	NPC105127
Intermediate Similarity	0.725	NPC84911
Intermediate Similarity	0.7247	NPC15840
Intermediate Similarity	0.7246	NPC470679
Intermediate Similarity	0.7246	NPC472260
Intermediate Similarity	0.7246	NPC217021
Intermediate Similarity	0.7235	NPC41257
Intermediate Similarity	0.7232	NPC14113
Intermediate Similarity	0.7232	NPC83774
Intermediate Similarity	0.7232	NPC84827
Intermediate Similarity	0.7232	NPC145885
Intermediate Similarity	0.7225	NPC238457
Intermediate Similarity	0.7222	NPC2949
Intermediate Similarity	0.7222	NPC238499
Intermediate Similarity	0.7222	NPC258480
Intermediate Similarity	0.7222	NPC472119
Intermediate Similarity	0.7219	NPC34837
Intermediate Similarity	0.7216	NPC293216
Intermediate Similarity	0.7208	NPC166424
Intermediate Similarity	0.7208	NPC245244
Intermediate Similarity	0.7208	NPC146373
Intermediate Similarity	0.7202	NPC259644
Intermediate Similarity	0.7202	NPC469765
Intermediate Similarity	0.7202	NPC25008
Intermediate Similarity	0.7202	NPC469763
Intermediate Similarity	0.7202	NPC73952
Intermediate Similarity	0.7202	NPC469786
Intermediate Similarity	0.7202	NPC469760
Intermediate Similarity	0.72	NPC143603
Intermediate Similarity	0.7197	NPC282398
Intermediate Similarity	0.7193	NPC229173
Intermediate Similarity	0.719	NPC290094
Intermediate Similarity	0.7188	NPC261195
Intermediate Similarity	0.7188	NPC29886
Intermediate Similarity	0.7184	NPC78020
Intermediate Similarity	0.7184	NPC63751
Intermediate Similarity	0.7182	NPC79062
Intermediate Similarity	0.7182	NPC472107
Intermediate Similarity	0.7176	NPC236711
Intermediate Similarity	0.7167	NPC159125
Intermediate Similarity	0.716	NPC32002
Intermediate Similarity	0.716	NPC211572
Intermediate Similarity	0.716	NPC316811
Intermediate Similarity	0.716	NPC80597
Intermediate Similarity	0.716	NPC75540
Intermediate Similarity	0.716	NPC70922
Intermediate Similarity	0.716	NPC315348
Intermediate Similarity	0.716	NPC476219
Intermediate Similarity	0.716	NPC212376

Drug Structure

NPD6454 OpenBabel08211710072D 30 34 0 0 0 0 0 0 0 0999 V2000 2.3577 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 -2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 0.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 3.8857 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 -1.2241 1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015014
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3932
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.17
ALogP	-0.0922
MLogP	3.88
XLogP	6.369
HDA	4
HBD	0
Rotatable Bonds	5
TPSA	46.09
RO5 Violation	1