NPASS drugs

Drug Information

Drug ID:	NPD5045
Drug Name:	Emicerfont
Molecular Formula:	C22H24N6O2
Canonical SMILES:	COc1ccc(c(c1)C)N1CCc2c1nc(C)cc2n1ccc(n1)N1CCN=C1O
Standard InCHI:	InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
Standard InCHIKey:	JFHJGXQFESYQGY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5045

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	536
0.1-0.2	5580
0.2-0.3	7562
0.3-0.4	11446
0.4-0.5	3334
0.5-0.6	1864
0.6-0.7	532
0.7-0.8	36
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	0.7604	NPC476465
Intermediate Similarity	0.76	NPC130570
Intermediate Similarity	0.7419	NPC475774
Intermediate Similarity	0.7418	NPC194967
Intermediate Similarity	0.7361	NPC176538
Intermediate Similarity	0.7345	NPC308906
Intermediate Similarity	0.7342	NPC242923
Intermediate Similarity	0.7324	NPC307963
Intermediate Similarity	0.7285	NPC82548
Intermediate Similarity	0.723	NPC92111
Intermediate Similarity	0.7229	NPC103687
Intermediate Similarity	0.7229	NPC132631
Intermediate Similarity	0.7215	NPC30540
Intermediate Similarity	0.7191	NPC180504
Intermediate Similarity	0.7183	NPC76748
Intermediate Similarity	0.7149	NPC329708
Intermediate Similarity	0.7149	NPC165349
Intermediate Similarity	0.7149	NPC264166
Intermediate Similarity	0.7149	NPC274291
Intermediate Similarity	0.7149	NPC118832
Intermediate Similarity	0.7149	NPC47059
Intermediate Similarity	0.7143	NPC267928
Intermediate Similarity	0.7136	NPC296527
Intermediate Similarity	0.7125	NPC39092
Intermediate Similarity	0.7106	NPC160666
Intermediate Similarity	0.7097	NPC251090
Intermediate Similarity	0.7094	NPC315822
Intermediate Similarity	0.7056	NPC472289
Intermediate Similarity	0.7054	NPC295452
Intermediate Similarity	0.7054	NPC171393
Intermediate Similarity	0.7045	NPC315957
Intermediate Similarity	0.704	NPC472111
Intermediate Similarity	0.7035	NPC208284
Intermediate Similarity	0.7027	NPC245816
Intermediate Similarity	0.7027	NPC476138
Intermediate Similarity	0.7	NPC287437
Remote Similarity	0.6996	NPC475070
Remote Similarity	0.6986	NPC77555
Remote Similarity	0.6974	NPC266931
Remote Similarity	0.6968	NPC19872
Remote Similarity	0.6957	NPC12100
Remote Similarity	0.6951	NPC472031
Remote Similarity	0.6951	NPC472066
Remote Similarity	0.6951	NPC472067
Remote Similarity	0.6944	NPC471593
Remote Similarity	0.6937	NPC232727
Remote Similarity	0.693	NPC26679
Remote Similarity	0.6923	NPC56271
Remote Similarity	0.6913	NPC62995
Remote Similarity	0.691	NPC310118
Remote Similarity	0.6903	NPC287208
Remote Similarity	0.6889	NPC323345
Remote Similarity	0.6889	NPC470164
Remote Similarity	0.6883	NPC304926
Remote Similarity	0.6883	NPC476041
Remote Similarity	0.6878	NPC314954
Remote Similarity	0.6875	NPC223427
Remote Similarity	0.6872	NPC185782
Remote Similarity	0.6872	NPC174758
Remote Similarity	0.6872	NPC469589
Remote Similarity	0.6872	NPC174672
Remote Similarity	0.6862	NPC469554
Remote Similarity	0.6862	NPC101543
Remote Similarity	0.6856	NPC471603
Remote Similarity	0.6856	NPC472098
Remote Similarity	0.6854	NPC477891
Remote Similarity	0.6849	NPC84853
Remote Similarity	0.6846	NPC295228
Remote Similarity	0.6844	NPC285558
Remote Similarity	0.6842	NPC85482
Remote Similarity	0.6842	NPC121658
Remote Similarity	0.6842	NPC14651
Remote Similarity	0.684	NPC470799
Remote Similarity	0.684	NPC8022
Remote Similarity	0.684	NPC170114
Remote Similarity	0.683	NPC211813
Remote Similarity	0.6826	NPC478074
Remote Similarity	0.6824	NPC193267
Remote Similarity	0.6824	NPC213530
Remote Similarity	0.6824	NPC250178
Remote Similarity	0.6816	NPC121772
Remote Similarity	0.6816	NPC234197
Remote Similarity	0.6816	NPC329793
Remote Similarity	0.6806	NPC171171
Remote Similarity	0.6804	NPC195268
Remote Similarity	0.6804	NPC133140
Remote Similarity	0.6804	NPC99666
Remote Similarity	0.6802	NPC472068
Remote Similarity	0.6797	NPC470549
Remote Similarity	0.6796	NPC177404
Remote Similarity	0.6794	NPC164664
Remote Similarity	0.6794	NPC476518
Remote Similarity	0.6784	NPC193238
Remote Similarity	0.6771	NPC4071
Remote Similarity	0.6771	NPC476582
Remote Similarity	0.6771	NPC476578
Remote Similarity	0.6771	NPC187558
Remote Similarity	0.6769	NPC123976
Remote Similarity	0.6769	NPC5145
Remote Similarity	0.6769	NPC167860
Remote Similarity	0.6765	NPC110151
Remote Similarity	0.6765	NPC157931
Remote Similarity	0.6763	NPC141053
Remote Similarity	0.6759	NPC314002
Remote Similarity	0.6756	NPC470678
Remote Similarity	0.6753	NPC476287
Remote Similarity	0.6744	NPC176127
Remote Similarity	0.6742	NPC280638
Remote Similarity	0.6741	NPC477019
Remote Similarity	0.6713	NPC204717
Remote Similarity	0.6712	NPC472193
Remote Similarity	0.6711	NPC313189
Remote Similarity	0.6711	NPC135549
Remote Similarity	0.671	NPC316981
Remote Similarity	0.6698	NPC144114
Remote Similarity	0.6698	NPC161887
Remote Similarity	0.6698	NPC219963
Remote Similarity	0.6698	NPC312872
Remote Similarity	0.6698	NPC266551
Remote Similarity	0.6696	NPC476581
Remote Similarity	0.6696	NPC16452
Remote Similarity	0.6696	NPC18487
Remote Similarity	0.6696	NPC36229
Remote Similarity	0.6695	NPC60621
Remote Similarity	0.6695	NPC274982
Remote Similarity	0.6695	NPC6215
Remote Similarity	0.6695	NPC17305
Remote Similarity	0.6694	NPC220852
Remote Similarity	0.6682	NPC476688
Remote Similarity	0.6682	NPC105758
Remote Similarity	0.6682	NPC476686
Remote Similarity	0.6681	NPC471080
Remote Similarity	0.6681	NPC469592
Remote Similarity	0.668	NPC477806
Remote Similarity	0.668	NPC477795
Remote Similarity	0.668	NPC477796
Remote Similarity	0.668	NPC477805
Remote Similarity	0.6667	NPC476121
Remote Similarity	0.6667	NPC220765
Remote Similarity	0.6667	NPC475841
Remote Similarity	0.6667	NPC278874
Remote Similarity	0.6667	NPC476124
Remote Similarity	0.6667	NPC474145
Remote Similarity	0.6667	NPC26872
Remote Similarity	0.6667	NPC230805
Remote Similarity	0.6652	NPC239954
Remote Similarity	0.6651	NPC111624
Remote Similarity	0.665	NPC26850
Remote Similarity	0.6638	NPC173080
Remote Similarity	0.6638	NPC94157
Remote Similarity	0.6638	NPC171409
Remote Similarity	0.6638	NPC202605
Remote Similarity	0.6638	NPC53069
Remote Similarity	0.6638	NPC96405
Remote Similarity	0.6638	NPC112206
Remote Similarity	0.6638	NPC202768
Remote Similarity	0.6638	NPC296482
Remote Similarity	0.6636	NPC184964
Remote Similarity	0.6627	NPC74619
Remote Similarity	0.6627	NPC150447
Remote Similarity	0.6625	NPC257851
Remote Similarity	0.6623	NPC471304
Remote Similarity	0.6622	NPC198673
Remote Similarity	0.6622	NPC476167
Remote Similarity	0.6614	NPC26543
Remote Similarity	0.6612	NPC285343
Remote Similarity	0.6609	NPC477610
Remote Similarity	0.6609	NPC477111
Remote Similarity	0.6603	NPC118511
Remote Similarity	0.6599	NPC81175
Remote Similarity	0.6597	NPC280272
Remote Similarity	0.6583	NPC2497
Remote Similarity	0.6582	NPC132642
Remote Similarity	0.658	NPC476116
Remote Similarity	0.6578	NPC168911
Remote Similarity	0.6578	NPC192315
Remote Similarity	0.6577	NPC324149
Remote Similarity	0.6575	NPC204385
Remote Similarity	0.6573	NPC208060
Remote Similarity	0.657	NPC115595
Remote Similarity	0.6568	NPC469594
Remote Similarity	0.6564	NPC31930
Remote Similarity	0.6562	NPC13880
Remote Similarity	0.6561	NPC134079
Remote Similarity	0.6559	NPC471614
Remote Similarity	0.6557	NPC314940
Remote Similarity	0.6557	NPC477888
Remote Similarity	0.6557	NPC473764
Remote Similarity	0.6556	NPC107160
Remote Similarity	0.6555	NPC315498
Remote Similarity	0.6555	NPC230942
Remote Similarity	0.6555	NPC224632
Remote Similarity	0.6552	NPC290689
Remote Similarity	0.6552	NPC11464
Remote Similarity	0.6547	NPC329541
Remote Similarity	0.6545	NPC66083
Remote Similarity	0.6545	NPC28945
Remote Similarity	0.6544	NPC206201
Remote Similarity	0.654	NPC17565
Remote Similarity	0.654	NPC292958

Drug Structure

NPD5045 OpenBabel08211706322D 31 35 0 0 0 0 0 0 0 0999 V2000 -4.6795 -1.6554 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 -7.5628 1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 -0.4965 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 -4.9885 -0.7044 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 -6.2757 0.4546 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 -4.3194 0.0388 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 1.5827 -0.3364 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 3.0772 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 0.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -0.2319 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 2.6705 1.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2538 0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 2.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 25 28 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000834
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11223423
ChEBI
CAS Number

Drug Properties

Molecular Weight	404.20
ALogP	1.0478
MLogP	3
XLogP	4.105
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	78.49
RO5 Violation	0