NPASS drugs

Drug Information

Drug ID:	NPD6476
Drug Name:
Molecular Formula:	C26H24N2O
Canonical SMILES:	CC[C@@H](c1ccccc1)N=C(c1c(C)c(nc2c1cccc2)c1ccccc1)O
Standard InCHI:	InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
Standard InCHIKey:	MQNYRKWJSMQECI-QFIPXVFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6476

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	277
0.1-0.2	1536
0.2-0.3	9373
0.3-0.4	10098
0.4-0.5	5911
0.5-0.6	2021
0.6-0.7	1294
0.7-0.8	374
0.8-0.85	6
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	0.8395	NPC150048
Intermediate Similarity	0.8395	NPC203754
Intermediate Similarity	0.8301	NPC288445
Intermediate Similarity	0.8146	NPC60553
Intermediate Similarity	0.8098	NPC158129
Intermediate Similarity	0.8038	NPC141353
Intermediate Similarity	0.7975	NPC44161
Intermediate Similarity	0.7888	NPC131718
Intermediate Similarity	0.7882	NPC472294
Intermediate Similarity	0.7877	NPC278451
Intermediate Similarity	0.7875	NPC26850
Intermediate Similarity	0.7872	NPC54102
Intermediate Similarity	0.7872	NPC162689
Intermediate Similarity	0.7866	NPC317430
Intermediate Similarity	0.7844	NPC56618
Intermediate Similarity	0.7844	NPC134586
Intermediate Similarity	0.7834	NPC37548
Intermediate Similarity	0.7831	NPC34508
Intermediate Similarity	0.7812	NPC285469
Intermediate Similarity	0.7801	NPC81561
Intermediate Similarity	0.7798	NPC326575
Intermediate Similarity	0.7798	NPC211997
Intermediate Similarity	0.7793	NPC122718
Intermediate Similarity	0.7791	NPC159319
Intermediate Similarity	0.7778	NPC255229
Intermediate Similarity	0.7778	NPC81229
Intermediate Similarity	0.7763	NPC251722
Intermediate Similarity	0.7763	NPC314102
Intermediate Similarity	0.7733	NPC476319
Intermediate Similarity	0.773	NPC47298
Intermediate Similarity	0.773	NPC315214
Intermediate Similarity	0.773	NPC148140
Intermediate Similarity	0.7725	NPC472123
Intermediate Similarity	0.7725	NPC471294
Intermediate Similarity	0.7722	NPC187951
Intermediate Similarity	0.7692	NPC293472
Intermediate Similarity	0.7688	NPC26872
Intermediate Similarity	0.7683	NPC476118
Intermediate Similarity	0.7683	NPC32028
Intermediate Similarity	0.7683	NPC102423
Intermediate Similarity	0.7654	NPC129721
Intermediate Similarity	0.7651	NPC63751
Intermediate Similarity	0.7647	NPC133261
Intermediate Similarity	0.7647	NPC232340
Intermediate Similarity	0.7647	NPC270009
Intermediate Similarity	0.7647	NPC472443
Intermediate Similarity	0.764	NPC207726
Intermediate Similarity	0.764	NPC38736
Intermediate Similarity	0.764	NPC470507
Intermediate Similarity	0.7633	NPC472122
Intermediate Similarity	0.7633	NPC24594
Intermediate Similarity	0.7622	NPC16667
Intermediate Similarity	0.7619	NPC313791
Intermediate Similarity	0.7619	NPC259545
Intermediate Similarity	0.7616	NPC48938
Intermediate Similarity	0.7616	NPC243058
Intermediate Similarity	0.7616	NPC19679
Intermediate Similarity	0.7596	NPC475070
Intermediate Similarity	0.759	NPC98187
Intermediate Similarity	0.7584	NPC195314
Intermediate Similarity	0.758	NPC242556
Intermediate Similarity	0.7578	NPC259644
Intermediate Similarity	0.7578	NPC25008
Intermediate Similarity	0.7578	NPC469763
Intermediate Similarity	0.7578	NPC469760
Intermediate Similarity	0.7578	NPC469786
Intermediate Similarity	0.7578	NPC73952
Intermediate Similarity	0.7578	NPC469765
Intermediate Similarity	0.7574	NPC329688
Intermediate Similarity	0.7574	NPC189812
Intermediate Similarity	0.7574	NPC312872
Intermediate Similarity	0.7571	NPC324149
Intermediate Similarity	0.7569	NPC249040
Intermediate Similarity	0.7561	NPC322644
Intermediate Similarity	0.7558	NPC192270
Intermediate Similarity	0.7558	NPC314394
Intermediate Similarity	0.7548	NPC104483
Intermediate Similarity	0.7545	NPC154293
Intermediate Similarity	0.7544	NPC72980
Intermediate Similarity	0.7544	NPC88363
Intermediate Similarity	0.7531	NPC211572
Intermediate Similarity	0.7531	NPC75540
Intermediate Similarity	0.7531	NPC80597
Intermediate Similarity	0.7531	NPC212376
Intermediate Similarity	0.7531	NPC70922
Intermediate Similarity	0.7529	NPC473189
Intermediate Similarity	0.7517	NPC215519
Intermediate Similarity	0.7516	NPC20144
Intermediate Similarity	0.7515	NPC471177
Intermediate Similarity	0.7515	NPC59779
Intermediate Similarity	0.7515	NPC474409
Intermediate Similarity	0.7515	NPC124542
Intermediate Similarity	0.7515	NPC177404
Intermediate Similarity	0.7515	NPC208060
Intermediate Similarity	0.7514	NPC472444
Intermediate Similarity	0.7514	NPC133306
Intermediate Similarity	0.75	NPC126481
Intermediate Similarity	0.75	NPC92796
Intermediate Similarity	0.75	NPC472105
Intermediate Similarity	0.75	NPC473764
Intermediate Similarity	0.75	NPC314940
Intermediate Similarity	0.75	NPC478032
Intermediate Similarity	0.75	NPC135141
Intermediate Similarity	0.75	NPC187827
Intermediate Similarity	0.75	NPC67056
Intermediate Similarity	0.7486	NPC90415
Intermediate Similarity	0.7485	NPC59269
Intermediate Similarity	0.7485	NPC49954
Intermediate Similarity	0.7485	NPC283152
Intermediate Similarity	0.7485	NPC474561
Intermediate Similarity	0.7472	NPC99666
Intermediate Similarity	0.7471	NPC203635
Intermediate Similarity	0.7471	NPC190007
Intermediate Similarity	0.747	NPC97367
Intermediate Similarity	0.7459	NPC102008
Intermediate Similarity	0.7457	NPC477891
Intermediate Similarity	0.7453	NPC24678
Intermediate Similarity	0.7453	NPC105818
Intermediate Similarity	0.7443	NPC473177
Intermediate Similarity	0.7434	NPC256893
Intermediate Similarity	0.7433	NPC476116
Intermediate Similarity	0.743	NPC473178
Intermediate Similarity	0.7429	NPC94943
Intermediate Similarity	0.7429	NPC15102
Intermediate Similarity	0.7427	NPC288943
Intermediate Similarity	0.7427	NPC84347
Intermediate Similarity	0.7427	NPC288785
Intermediate Similarity	0.7418	NPC32200
Intermediate Similarity	0.7414	NPC472108
Intermediate Similarity	0.7414	NPC139291
Intermediate Similarity	0.7414	NPC472109
Intermediate Similarity	0.7414	NPC472110
Intermediate Similarity	0.741	NPC282231
Intermediate Similarity	0.7405	NPC329708
Intermediate Similarity	0.7405	NPC118832
Intermediate Similarity	0.7405	NPC47059
Intermediate Similarity	0.7405	NPC165349
Intermediate Similarity	0.7405	NPC264166
Intermediate Similarity	0.7405	NPC274291
Intermediate Similarity	0.7403	NPC474188
Intermediate Similarity	0.7401	NPC128751
Intermediate Similarity	0.7401	NPC246700
Intermediate Similarity	0.7399	NPC15840
Intermediate Similarity	0.7396	NPC280548
Intermediate Similarity	0.7394	NPC84508
Intermediate Similarity	0.7391	NPC124005
Intermediate Similarity	0.7386	NPC184437
Intermediate Similarity	0.7386	NPC171171
Intermediate Similarity	0.7386	NPC473930
Intermediate Similarity	0.7384	NPC219848
Intermediate Similarity	0.7381	NPC160105
Intermediate Similarity	0.738	NPC477111
Intermediate Similarity	0.7378	NPC469785
Intermediate Similarity	0.7371	NPC204717
Intermediate Similarity	0.7368	NPC472586
Intermediate Similarity	0.7368	NPC303225
Intermediate Similarity	0.7365	NPC311276
Intermediate Similarity	0.7365	NPC194640
Intermediate Similarity	0.7363	NPC474916
Intermediate Similarity	0.736	NPC469497
Intermediate Similarity	0.736	NPC95783
Intermediate Similarity	0.736	NPC106833
Intermediate Similarity	0.7355	NPC325252
Intermediate Similarity	0.7353	NPC476686
Intermediate Similarity	0.7353	NPC476688
Intermediate Similarity	0.7353	NPC105758
Intermediate Similarity	0.7351	NPC223427
Intermediate Similarity	0.7349	NPC279918
Intermediate Similarity	0.7348	NPC205403
Intermediate Similarity	0.7342	NPC63157
Intermediate Similarity	0.7342	NPC473868
Intermediate Similarity	0.7341	NPC256268
Intermediate Similarity	0.7337	NPC201700
Intermediate Similarity	0.7337	NPC278874
Intermediate Similarity	0.7333	NPC329541
Intermediate Similarity	0.7333	NPC469762
Intermediate Similarity	0.733	NPC314002
Intermediate Similarity	0.7326	NPC121903
Intermediate Similarity	0.7325	NPC88097
Intermediate Similarity	0.7321	NPC470508
Intermediate Similarity	0.7321	NPC471178
Intermediate Similarity	0.732	NPC475450
Intermediate Similarity	0.732	NPC324611
Intermediate Similarity	0.7317	NPC471458
Intermediate Similarity	0.7314	NPC220765
Intermediate Similarity	0.7314	NPC212535
Intermediate Similarity	0.7312	NPC159856
Intermediate Similarity	0.7312	NPC314372
Intermediate Similarity	0.7303	NPC46413
Intermediate Similarity	0.7299	NPC198339
Intermediate Similarity	0.7296	NPC477890
Intermediate Similarity	0.729	NPC198988
Intermediate Similarity	0.7289	NPC230869
Intermediate Similarity	0.7288	NPC478077
Intermediate Similarity	0.7288	NPC314573
Intermediate Similarity	0.7285	NPC471313
Intermediate Similarity	0.7285	NPC471311
Intermediate Similarity	0.7283	NPC151939
Intermediate Similarity	0.7278	NPC280964
Intermediate Similarity	0.7278	NPC114335

Drug Structure

NPD6476 OpenBabel08211710072D 30 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 2.5981 -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 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -0.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 4.3301 1.5000 0.0000 C 0 0 1 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 1.7321 1.0000 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 2.5981 1.5000 0.0000 C 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 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 3 1 1 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 3 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000221
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6604009
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.19
ALogP	0.1612
MLogP	3.99
XLogP	9.359
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	45.48
RO5 Violation	1