NPASS drugs

Drug Information

Drug ID:	NPD3417
Drug Name:	Tedalinab
Molecular Formula:	C19H21F2N3O
Canonical SMILES:	Fc1ccc(c(c1)F)n1nc(c2c1[C@@H]1CC[C@H]2C1)C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1
Standard InCHIKey:	NTPZXHMTJGOMCJ-WDEREUQCSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3417

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	403
0.1-0.2	1947
0.2-0.3	10240
0.3-0.4	12858
0.4-0.5	3144
0.5-0.6	1703
0.6-0.7	583
0.7-0.8	12
0.8-0.85	0
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	0.7303	NPC476118
Intermediate Similarity	0.7273	NPC476319
Intermediate Similarity	0.7253	NPC471294
Intermediate Similarity	0.7216	NPC141353
Intermediate Similarity	0.7151	NPC198339
Intermediate Similarity	0.7151	NPC47298
Intermediate Similarity	0.7151	NPC315214
Intermediate Similarity	0.7111	NPC32028
Intermediate Similarity	0.7111	NPC159319
Intermediate Similarity	0.7104	NPC158129
Intermediate Similarity	0.7065	NPC97525
Intermediate Similarity	0.7	NPC131718
Remote Similarity	0.6973	NPC34508
Remote Similarity	0.6973	NPC259545
Remote Similarity	0.6957	NPC126481
Remote Similarity	0.6939	NPC205403
Remote Similarity	0.6931	NPC302191
Remote Similarity	0.6915	NPC6093
Remote Similarity	0.6909	NPC278451
Remote Similarity	0.6902	NPC44161
Remote Similarity	0.6898	NPC134586
Remote Similarity	0.6897	NPC242556
Remote Similarity	0.6891	NPC34271
Remote Similarity	0.6882	NPC313791
Remote Similarity	0.6862	NPC293472
Remote Similarity	0.6862	NPC211997
Remote Similarity	0.6856	NPC206967
Remote Similarity	0.6856	NPC471593
Remote Similarity	0.6836	NPC187951
Remote Similarity	0.6836	NPC288445
Remote Similarity	0.6836	NPC37548
Remote Similarity	0.6836	NPC124005
Remote Similarity	0.6834	NPC476175
Remote Similarity	0.6833	NPC285469
Remote Similarity	0.6833	NPC184476
Remote Similarity	0.6831	NPC102423
Remote Similarity	0.6825	NPC270009
Remote Similarity	0.6825	NPC472443
Remote Similarity	0.6825	NPC232340
Remote Similarity	0.6811	NPC154293
Remote Similarity	0.6809	NPC203754
Remote Similarity	0.6809	NPC150048
Remote Similarity	0.6804	NPC246700
Remote Similarity	0.6804	NPC128751
Remote Similarity	0.6788	NPC99428
Remote Similarity	0.6782	NPC60553
Remote Similarity	0.6778	NPC207726
Remote Similarity	0.6778	NPC471458
Remote Similarity	0.6778	NPC38736
Remote Similarity	0.6776	NPC16667
Remote Similarity	0.6774	NPC280548
Remote Similarity	0.6771	NPC165201
Remote Similarity	0.6769	NPC469497
Remote Similarity	0.6769	NPC106833
Remote Similarity	0.6768	NPC472193
Remote Similarity	0.6754	NPC314394
Remote Similarity	0.6754	NPC192270
Remote Similarity	0.6751	NPC329541
Remote Similarity	0.6737	NPC88363
Remote Similarity	0.6723	NPC129042
Remote Similarity	0.6722	NPC469786
Remote Similarity	0.6722	NPC469763
Remote Similarity	0.6722	NPC259644
Remote Similarity	0.6722	NPC73952
Remote Similarity	0.6722	NPC25008
Remote Similarity	0.6722	NPC469760
Remote Similarity	0.6722	NPC469765
Remote Similarity	0.6721	NPC473320
Remote Similarity	0.672	NPC56618
Remote Similarity	0.6719	NPC133306
Remote Similarity	0.6719	NPC472444
Remote Similarity	0.6717	NPC195314
Remote Similarity	0.6703	NPC316910
Remote Similarity	0.6685	NPC80597
Remote Similarity	0.6685	NPC70922
Remote Similarity	0.6685	NPC470507
Remote Similarity	0.6685	NPC75540
Remote Similarity	0.6685	NPC211572
Remote Similarity	0.6685	NPC212376
Remote Similarity	0.6684	NPC190007
Remote Similarity	0.6667	NPC119700
Remote Similarity	0.6667	NPC67056
Remote Similarity	0.6667	NPC49954
Remote Similarity	0.6667	NPC98187
Remote Similarity	0.6667	NPC32200
Remote Similarity	0.6667	NPC160105
Remote Similarity	0.6667	NPC474561
Remote Similarity	0.6649	NPC94943
Remote Similarity	0.6649	NPC72980
Remote Similarity	0.6649	NPC472587
Remote Similarity	0.6633	NPC183805
Remote Similarity	0.6633	NPC46413
Remote Similarity	0.6632	NPC19679
Remote Similarity	0.6632	NPC48938
Remote Similarity	0.6632	NPC288785
Remote Similarity	0.6631	NPC201700
Remote Similarity	0.6631	NPC317430
Remote Similarity	0.6618	NPC284102
Remote Similarity	0.6617	NPC102008
Remote Similarity	0.6617	NPC473747
Remote Similarity	0.6615	NPC171171
Remote Similarity	0.6614	NPC474409
Remote Similarity	0.6611	NPC105818
Remote Similarity	0.6611	NPC24678
Remote Similarity	0.6598	NPC204717
Remote Similarity	0.6598	NPC472294
Remote Similarity	0.658	NPC233936
Remote Similarity	0.6579	NPC472586
Remote Similarity	0.657	NPC61637
Remote Similarity	0.6567	NPC153042
Remote Similarity	0.6564	NPC314002
Remote Similarity	0.6561	NPC476686
Remote Similarity	0.6561	NPC126492
Remote Similarity	0.6561	NPC105758
Remote Similarity	0.6561	NPC476688
Remote Similarity	0.6559	NPC194640
Remote Similarity	0.6559	NPC311276
Remote Similarity	0.6557	NPC469785
Remote Similarity	0.6557	NPC477889
Remote Similarity	0.6555	NPC250129
Remote Similarity	0.6554	NPC477890
Remote Similarity	0.655	NPC133366
Remote Similarity	0.6546	NPC220765
Remote Similarity	0.6546	NPC212535
Remote Similarity	0.6541	NPC322644
Remote Similarity	0.654	NPC160527
Remote Similarity	0.654	NPC473650
Remote Similarity	0.6538	NPC200743
Remote Similarity	0.6537	NPC477135
Remote Similarity	0.6531	NPC474707
Remote Similarity	0.6526	NPC314603
Remote Similarity	0.6524	NPC470508
Remote Similarity	0.6522	NPC469762
Remote Similarity	0.6522	NPC299594
Remote Similarity	0.6522	NPC129721
Remote Similarity	0.651	NPC151939
Remote Similarity	0.651	NPC326575
Remote Similarity	0.6507	NPC475165
Remote Similarity	0.6505	NPC282231
Remote Similarity	0.65	NPC45850
Remote Similarity	0.65	NPC474177
Remote Similarity	0.6497	NPC204565
Remote Similarity	0.6497	NPC473177
Remote Similarity	0.6497	NPC317030
Remote Similarity	0.6492	NPC189812
Remote Similarity	0.6492	NPC329688
Remote Similarity	0.6488	NPC123019
Remote Similarity	0.6486	NPC230869
Remote Similarity	0.6485	NPC77555
Remote Similarity	0.648	NPC314372
Remote Similarity	0.648	NPC159856
Remote Similarity	0.648	NPC473189
Remote Similarity	0.6474	NPC6982
Remote Similarity	0.6471	NPC475151
Remote Similarity	0.6471	NPC271734
Remote Similarity	0.6465	NPC173028
Remote Similarity	0.6465	NPC65215
Remote Similarity	0.6455	NPC278874
Remote Similarity	0.6455	NPC63751
Remote Similarity	0.6453	NPC475450
Remote Similarity	0.6452	NPC279918
Remote Similarity	0.645	NPC99666
Remote Similarity	0.6448	NPC26872
Remote Similarity	0.644	NPC472123
Remote Similarity	0.6436	NPC231342
Remote Similarity	0.6432	NPC3715
Remote Similarity	0.6432	NPC95783
Remote Similarity	0.6422	NPC18487
Remote Similarity	0.6421	NPC194411
Remote Similarity	0.6414	NPC46580
Remote Similarity	0.641	NPC477891
Remote Similarity	0.6408	NPC470678
Remote Similarity	0.6404	NPC232130
Remote Similarity	0.6402	NPC81561
Remote Similarity	0.6402	NPC109447
Remote Similarity	0.6398	NPC92796
Remote Similarity	0.6398	NPC135141
Remote Similarity	0.6396	NPC163421
Remote Similarity	0.6396	NPC188387
Remote Similarity	0.6396	NPC15102
Remote Similarity	0.6395	NPC475428
Remote Similarity	0.6393	NPC153769
Remote Similarity	0.6392	NPC133261
Remote Similarity	0.6392	NPC215795
Remote Similarity	0.6392	NPC176199
Remote Similarity	0.6392	NPC213468
Remote Similarity	0.639	NPC249040
Remote Similarity	0.6385	NPC97388
Remote Similarity	0.6384	NPC104483
Remote Similarity	0.6378	NPC243058
Remote Similarity	0.6373	NPC84347
Remote Similarity	0.6373	NPC472122
Remote Similarity	0.6373	NPC24594
Remote Similarity	0.6369	NPC470404
Remote Similarity	0.6369	NPC470403
Remote Similarity	0.6369	NPC470394
Remote Similarity	0.6369	NPC190296
Remote Similarity	0.6368	NPC235900
Remote Similarity	0.6364	NPC255229
Remote Similarity	0.6364	NPC81229

Drug Structure

NPD3417 OpenBabel08211703112D 26 29 0 0 1 0 0 0 0 0999 V2000 1.0137 3.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.1235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1750 -1.3051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5547 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 2.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -1.9666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 2.8494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 0.9558 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 -2.4184 2.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 1.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 4 1 6 0 0 0 10 15 1 0 0 0 0 11 5 1 6 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 3 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006506
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.17
ALogP	1.886
MLogP	2.89
XLogP	4.431
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	49.89
RO5 Violation	0