NPASS drugs

Drug Information

Drug ID:	NPD6159
Drug Name:	Talnetant
Molecular Formula:	C25H22N2O2
Canonical SMILES:	CC[C@@H](c1ccccc1)N=C(c1c(O)c(nc2c1cccc2)c1ccccc1)O
Standard InCHI:	InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
Standard InCHIKey:	BIAVGWDGIJKWRM-FQEVSTJZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6159

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	300
0.1-0.2	1629
0.2-0.3	10115
0.3-0.4	4531
0.4-0.5	10149
0.5-0.6	2628
0.6-0.7	1226
0.7-0.8	305
0.8-0.85	6
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	0.8788	NPC44161
Intermediate Similarity	0.8276	NPC478032
Intermediate Similarity	0.8187	NPC314940
Intermediate Similarity	0.8187	NPC473764
Intermediate Similarity	0.8095	NPC477111
Intermediate Similarity	0.8045	NPC314573
Intermediate Similarity	0.8035	NPC252590
Intermediate Similarity	0.7963	NPC60553
Intermediate Similarity	0.7914	NPC470394
Intermediate Similarity	0.7914	NPC470404
Intermediate Similarity	0.7914	NPC470403
Intermediate Similarity	0.7898	NPC203754
Intermediate Similarity	0.7898	NPC150048
Intermediate Similarity	0.7895	NPC477113
Intermediate Similarity	0.7889	NPC42591
Intermediate Similarity	0.7853	NPC283152
Intermediate Similarity	0.7824	NPC26850
Intermediate Similarity	0.7818	NPC470395
Intermediate Similarity	0.7797	NPC288943
Intermediate Similarity	0.7766	NPC476167
Intermediate Similarity	0.7765	NPC477889
Intermediate Similarity	0.7746	NPC118511
Intermediate Similarity	0.7727	NPC158129
Intermediate Similarity	0.7725	NPC249040
Intermediate Similarity	0.7725	NPC257142
Intermediate Similarity	0.7717	NPC3715
Intermediate Similarity	0.7713	NPC192315
Intermediate Similarity	0.7656	NPC264166
Intermediate Similarity	0.7656	NPC274291
Intermediate Similarity	0.7656	NPC47059
Intermediate Similarity	0.7656	NPC470500
Intermediate Similarity	0.7656	NPC475070
Intermediate Similarity	0.7656	NPC329708
Intermediate Similarity	0.7656	NPC118832
Intermediate Similarity	0.7656	NPC165349
Intermediate Similarity	0.7647	NPC26872
Intermediate Similarity	0.7644	NPC159319
Intermediate Similarity	0.7641	NPC5145
Intermediate Similarity	0.764	NPC312872
Intermediate Similarity	0.7634	NPC114335
Intermediate Similarity	0.7634	NPC99666
Intermediate Similarity	0.7634	NPC141915
Intermediate Similarity	0.7634	NPC280964
Intermediate Similarity	0.7634	NPC324149
Intermediate Similarity	0.7626	NPC477110
Intermediate Similarity	0.7622	NPC280853
Intermediate Similarity	0.7611	NPC72980
Intermediate Similarity	0.7611	NPC88363
Intermediate Similarity	0.7609	NPC66083
Intermediate Similarity	0.7604	NPC475774
Intermediate Similarity	0.7588	NPC284348
Intermediate Similarity	0.7586	NPC47298
Intermediate Similarity	0.7586	NPC471177
Intermediate Similarity	0.7586	NPC59779
Intermediate Similarity	0.7586	NPC124542
Intermediate Similarity	0.7586	NPC177404
Intermediate Similarity	0.7586	NPC315214
Intermediate Similarity	0.7584	NPC474409
Intermediate Similarity	0.7584	NPC471294
Intermediate Similarity	0.7576	NPC285016
Intermediate Similarity	0.7576	NPC245657
Intermediate Similarity	0.7566	NPC474188
Intermediate Similarity	0.7561	NPC471596
Intermediate Similarity	0.7558	NPC141353
Intermediate Similarity	0.7549	NPC103687
Intermediate Similarity	0.7549	NPC132631
Intermediate Similarity	0.7543	NPC32028
Intermediate Similarity	0.7541	NPC190007
Intermediate Similarity	0.7526	NPC304183
Intermediate Similarity	0.7514	NPC232340
Intermediate Similarity	0.7513	NPC223427
Intermediate Similarity	0.75	NPC134586
Intermediate Similarity	0.75	NPC94943
Intermediate Similarity	0.75	NPC314002
Intermediate Similarity	0.75	NPC476116
Intermediate Similarity	0.75	NPC471178
Intermediate Similarity	0.75	NPC230403
Intermediate Similarity	0.7486	NPC79911
Intermediate Similarity	0.7486	NPC259545
Intermediate Similarity	0.7485	NPC153769
Intermediate Similarity	0.7475	NPC132642
Intermediate Similarity	0.7474	NPC137929
Intermediate Similarity	0.7474	NPC164374
Intermediate Similarity	0.7473	NPC128751
Intermediate Similarity	0.7473	NPC246700
Intermediate Similarity	0.7473	NPC230805
Intermediate Similarity	0.7472	NPC126481
Intermediate Similarity	0.7471	NPC288445
Intermediate Similarity	0.7461	NPC470678
Intermediate Similarity	0.7459	NPC211997
Intermediate Similarity	0.7459	NPC171171
Intermediate Similarity	0.7446	NPC320394
Intermediate Similarity	0.7446	NPC62069
Intermediate Similarity	0.7446	NPC204717
Intermediate Similarity	0.7443	NPC473057
Intermediate Similarity	0.744	NPC471598
Intermediate Similarity	0.7436	NPC475841
Intermediate Similarity	0.7436	NPC474145
Intermediate Similarity	0.7436	NPC472111
Intermediate Similarity	0.7433	NPC469497
Intermediate Similarity	0.7433	NPC144381
Intermediate Similarity	0.7433	NPC106833
Intermediate Similarity	0.7432	NPC477891
Intermediate Similarity	0.7432	NPC144114
Intermediate Similarity	0.7429	NPC120798
Intermediate Similarity	0.7423	NPC476098
Intermediate Similarity	0.7414	NPC132680
Intermediate Similarity	0.7414	NPC269919
Intermediate Similarity	0.7411	NPC469589
Intermediate Similarity	0.7407	NPC329541
Intermediate Similarity	0.7391	NPC220765
Intermediate Similarity	0.7391	NPC212535
Intermediate Similarity	0.7391	NPC133306
Intermediate Similarity	0.7389	NPC208060
Intermediate Similarity	0.7389	NPC34508
Intermediate Similarity	0.7387	NPC94157
Intermediate Similarity	0.7382	NPC77555
Intermediate Similarity	0.7382	NPC267928
Intermediate Similarity	0.7371	NPC84508
Intermediate Similarity	0.7353	NPC161292
Intermediate Similarity	0.7349	NPC471594
Intermediate Similarity	0.7348	NPC303225
Intermediate Similarity	0.7345	NPC97367
Intermediate Similarity	0.7343	NPC473185
Intermediate Similarity	0.734	NPC473179
Intermediate Similarity	0.7337	NPC314394
Intermediate Similarity	0.7327	NPC304926
Intermediate Similarity	0.7327	NPC476041
Intermediate Similarity	0.7326	NPC46580
Intermediate Similarity	0.7322	NPC133261
Intermediate Similarity	0.7322	NPC472168
Intermediate Similarity	0.731	NPC53344
Intermediate Similarity	0.7306	NPC128823
Intermediate Similarity	0.7299	NPC63562
Intermediate Similarity	0.7292	NPC153042
Intermediate Similarity	0.7282	NPC66815
Intermediate Similarity	0.7282	NPC211813
Intermediate Similarity	0.7278	NPC477888
Intermediate Similarity	0.7277	NPC276517
Intermediate Similarity	0.7273	NPC470931
Intermediate Similarity	0.7273	NPC204385
Intermediate Similarity	0.7268	NPC293472
Intermediate Similarity	0.7268	NPC326575
Intermediate Similarity	0.7267	NPC37548
Intermediate Similarity	0.7264	NPC471080
Intermediate Similarity	0.7264	NPC469592
Intermediate Similarity	0.7263	NPC108469
Intermediate Similarity	0.7257	NPC285469
Intermediate Similarity	0.7254	NPC306376
Intermediate Similarity	0.7247	NPC263439
Intermediate Similarity	0.7243	NPC206201
Intermediate Similarity	0.7243	NPC477861
Intermediate Similarity	0.724	NPC472193
Intermediate Similarity	0.7238	NPC476686
Intermediate Similarity	0.7238	NPC105758
Intermediate Similarity	0.7238	NPC476451
Intermediate Similarity	0.7238	NPC476688
Intermediate Similarity	0.7232	NPC322976
Intermediate Similarity	0.7232	NPC63338
Intermediate Similarity	0.7232	NPC322644
Intermediate Similarity	0.7232	NPC25899
Intermediate Similarity	0.7232	NPC324203
Intermediate Similarity	0.7228	NPC472443
Intermediate Similarity	0.7228	NPC270009
Intermediate Similarity	0.7225	NPC279401
Intermediate Similarity	0.7225	NPC79293
Intermediate Similarity	0.7222	NPC278874
Intermediate Similarity	0.7219	NPC476319
Intermediate Similarity	0.7216	NPC116573
Intermediate Similarity	0.7213	NPC24594
Intermediate Similarity	0.7213	NPC56618
Intermediate Similarity	0.7213	NPC472122
Intermediate Similarity	0.7204	NPC477516
Intermediate Similarity	0.7204	NPC48938
Intermediate Similarity	0.7202	NPC243834
Intermediate Similarity	0.7202	NPC70956
Intermediate Similarity	0.72	NPC470507
Intermediate Similarity	0.72	NPC199667
Intermediate Similarity	0.7196	NPC242928
Intermediate Similarity	0.7196	NPC183805
Intermediate Similarity	0.7196	NPC110741
Intermediate Similarity	0.7192	NPC470799
Intermediate Similarity	0.7192	NPC8022
Intermediate Similarity	0.7192	NPC183407
Intermediate Similarity	0.7192	NPC469928
Intermediate Similarity	0.7191	NPC224632
Intermediate Similarity	0.7186	NPC18348
Intermediate Similarity	0.7181	NPC194040
Intermediate Similarity	0.7179	NPC19872
Intermediate Similarity	0.7178	NPC250448
Intermediate Similarity	0.7174	NPC184964
Intermediate Similarity	0.7171	NPC193267
Intermediate Similarity	0.7171	NPC213530
Intermediate Similarity	0.7168	NPC187951
Intermediate Similarity	0.7166	NPC472294
Intermediate Similarity	0.7165	NPC212213
Intermediate Similarity	0.716	NPC278451
Intermediate Similarity	0.7158	NPC95898
Intermediate Similarity	0.7157	NPC53144
Intermediate Similarity	0.7157	NPC469440

Drug Structure

NPD6159 OpenBabel08211709092D 31 34 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 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 -2.5981 2.5000 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 -1.7321 3.0000 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 2.5981 -1.5000 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 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 -0.8660 2.5000 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 2.5981 -0.5000 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 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 1.7321 0.0000 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 0.8660 -0.5000 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 -0.0000 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 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 0.8660 2.5000 0.0000 O 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 -0.0000 3.0000 0.0000 H 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 2 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 2 1 1 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 3 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000241
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311424
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.17
ALogP	-0.9411
MLogP	3.77
XLogP	8.713
HDA	3
HBD	2
Rotatable Bonds	8
TPSA	65.71
RO5 Violation	1