NPASS drugs

Drug Information

Drug ID:	NPD7935
Drug Name:	Implitapide
Molecular Formula:	C35H37N3O2
Canonical SMILES:	OC[C@@H](c1ccccc1)N=C([C@H](c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1)O
Standard InCHI:	InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1
Standard InCHIKey:	AMNXBQPRODZJQR-DITALETJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7935

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	325
0.1-0.2	1691
0.2-0.3	10103
0.3-0.4	13608
0.4-0.5	2550
0.5-0.6	1654
0.6-0.7	903
0.7-0.8	56
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	0.746	NPC472122
Intermediate Similarity	0.746	NPC24594
Intermediate Similarity	0.743	NPC2497
Intermediate Similarity	0.7421	NPC326575
Intermediate Similarity	0.7407	NPC317054
Intermediate Similarity	0.7394	NPC158129
Intermediate Similarity	0.7382	NPC133261
Intermediate Similarity	0.7344	NPC187827
Intermediate Similarity	0.7344	NPC472105
Intermediate Similarity	0.7306	NPC477891
Intermediate Similarity	0.7287	NPC317430
Intermediate Similarity	0.7286	NPC473178
Intermediate Similarity	0.7268	NPC472110
Intermediate Similarity	0.7268	NPC472109
Intermediate Similarity	0.7268	NPC19679
Intermediate Similarity	0.7263	NPC208060
Intermediate Similarity	0.7263	NPC472123
Intermediate Similarity	0.7256	NPC130570
Intermediate Similarity	0.7254	NPC15840
Intermediate Similarity	0.7231	NPC472294
Intermediate Similarity	0.7225	NPC329688
Intermediate Similarity	0.7225	NPC189812
Intermediate Similarity	0.7211	NPC476686
Intermediate Similarity	0.7211	NPC105758
Intermediate Similarity	0.7211	NPC476688
Intermediate Similarity	0.7204	NPC255229
Intermediate Similarity	0.7204	NPC81229
Intermediate Similarity	0.7188	NPC134586
Intermediate Similarity	0.7188	NPC150048
Intermediate Similarity	0.7188	NPC203754
Intermediate Similarity	0.7173	NPC34508
Intermediate Similarity	0.715	NPC211997
Intermediate Similarity	0.7136	NPC95783
Intermediate Similarity	0.7128	NPC144114
Intermediate Similarity	0.711	NPC103687
Intermediate Similarity	0.711	NPC132631
Intermediate Similarity	0.7105	NPC278874
Intermediate Similarity	0.7105	NPC201700
Intermediate Similarity	0.7098	NPC56618
Intermediate Similarity	0.7092	NPC139291
Intermediate Similarity	0.7092	NPC472108
Intermediate Similarity	0.709	NPC470508
Intermediate Similarity	0.7062	NPC59269
Intermediate Similarity	0.7047	NPC472586
Intermediate Similarity	0.7041	NPC113626
Intermediate Similarity	0.7035	NPC472323
Intermediate Similarity	0.7035	NPC254762
Intermediate Similarity	0.7028	NPC471603
Intermediate Similarity	0.7026	NPC270009
Intermediate Similarity	0.7016	NPC63751
Intermediate Similarity	0.701	NPC121903
Intermediate Similarity	0.7005	NPC193761
Intermediate Similarity	0.7005	NPC129721
Intermediate Similarity	0.7005	NPC469762
Intermediate Similarity	0.7	NPC472289
Intermediate Similarity	0.7	NPC314957
Remote Similarity	0.6995	NPC97525
Remote Similarity	0.699	NPC300688
Remote Similarity	0.6989	NPC476219
Remote Similarity	0.6989	NPC207726
Remote Similarity	0.6985	NPC474707
Remote Similarity	0.6984	NPC16667
Remote Similarity	0.6983	NPC104483
Remote Similarity	0.6976	NPC102008
Remote Similarity	0.6974	NPC293472
Remote Similarity	0.6974	NPC68354
Remote Similarity	0.6974	NPC151939
Remote Similarity	0.6968	NPC67056
Remote Similarity	0.6963	NPC474561
Remote Similarity	0.6963	NPC49954
Remote Similarity	0.6963	NPC160105
Remote Similarity	0.6959	NPC469938
Remote Similarity	0.6954	NPC192270
Remote Similarity	0.6952	NPC469785
Remote Similarity	0.6952	NPC285469
Remote Similarity	0.695	NPC473177
Remote Similarity	0.6947	NPC311276
Remote Similarity	0.6947	NPC194640
Remote Similarity	0.6939	NPC472443
Remote Similarity	0.6937	NPC116622
Remote Similarity	0.6935	NPC62510
Remote Similarity	0.6927	NPC154293
Remote Similarity	0.6919	NPC472104
Remote Similarity	0.6919	NPC472444
Remote Similarity	0.6915	NPC65215
Remote Similarity	0.6915	NPC173028
Remote Similarity	0.6911	NPC195507
Remote Similarity	0.6911	NPC2165
Remote Similarity	0.6907	NPC314603
Remote Similarity	0.6904	NPC198339
Remote Similarity	0.6898	NPC211572
Remote Similarity	0.6898	NPC70922
Remote Similarity	0.6898	NPC80597
Remote Similarity	0.6898	NPC75540
Remote Similarity	0.6898	NPC212376
Remote Similarity	0.6898	NPC476297
Remote Similarity	0.6895	NPC224632
Remote Similarity	0.6891	NPC164664
Remote Similarity	0.6891	NPC280548
Remote Similarity	0.6884	NPC472119
Remote Similarity	0.6884	NPC258480
Remote Similarity	0.6884	NPC165201
Remote Similarity	0.6881	NPC469501
Remote Similarity	0.6881	NPC469470
Remote Similarity	0.6875	NPC54988
Remote Similarity	0.6872	NPC37423
Remote Similarity	0.6872	NPC275305
Remote Similarity	0.6869	NPC233936
Remote Similarity	0.6868	NPC20144
Remote Similarity	0.6866	NPC204565
Remote Similarity	0.6866	NPC119700
Remote Similarity	0.6856	NPC126492
Remote Similarity	0.6854	NPC475422
Remote Similarity	0.685	NPC15102
Remote Similarity	0.685	NPC473189
Remote Similarity	0.685	NPC472107
Remote Similarity	0.685	NPC79062
Remote Similarity	0.6847	NPC117244
Remote Similarity	0.6847	NPC473763
Remote Similarity	0.6845	NPC469786
Remote Similarity	0.6845	NPC469765
Remote Similarity	0.6845	NPC469760
Remote Similarity	0.6845	NPC73952
Remote Similarity	0.6845	NPC25008
Remote Similarity	0.6845	NPC469763
Remote Similarity	0.6845	NPC259644
Remote Similarity	0.6842	NPC229173
Remote Similarity	0.684	NPC87755
Remote Similarity	0.6834	NPC143533
Remote Similarity	0.6834	NPC48938
Remote Similarity	0.6832	NPC46413
Remote Similarity	0.6816	NPC478077
Remote Similarity	0.6816	NPC66210
Remote Similarity	0.6809	NPC470507
Remote Similarity	0.6806	NPC282231
Remote Similarity	0.6804	NPC474897
Remote Similarity	0.6802	NPC234987
Remote Similarity	0.6792	NPC243850
Remote Similarity	0.6786	NPC69843
Remote Similarity	0.6784	NPC302191
Remote Similarity	0.6782	NPC317030
Remote Similarity	0.678	NPC474177
Remote Similarity	0.6774	NPC187951
Remote Similarity	0.6771	NPC476446
Remote Similarity	0.6771	NPC40779
Remote Similarity	0.6771	NPC469813
Remote Similarity	0.6771	NPC78375
Remote Similarity	0.6766	NPC163421
Remote Similarity	0.6766	NPC188387
Remote Similarity	0.6765	NPC472097
Remote Similarity	0.6763	NPC229332
Remote Similarity	0.6754	NPC279918
Remote Similarity	0.6749	NPC34271
Remote Similarity	0.6749	NPC175474
Remote Similarity	0.6748	NPC133366
Remote Similarity	0.6746	NPC313985
Remote Similarity	0.6746	NPC49196
Remote Similarity	0.6746	NPC249040
Remote Similarity	0.6746	NPC79129
Remote Similarity	0.6746	NPC81654
Remote Similarity	0.6746	NPC249150
Remote Similarity	0.6746	NPC195461
Remote Similarity	0.6745	NPC472111
Remote Similarity	0.6744	NPC320968
Remote Similarity	0.6741	NPC33949
Remote Similarity	0.6738	NPC40070
Remote Similarity	0.6733	NPC94752
Remote Similarity	0.6731	NPC265576
Remote Similarity	0.6731	NPC50503
Remote Similarity	0.6729	NPC469589
Remote Similarity	0.6727	NPC132642
Remote Similarity	0.672	NPC38736
Remote Similarity	0.6718	NPC194411
Remote Similarity	0.6716	NPC329858
Remote Similarity	0.6714	NPC477065
Remote Similarity	0.6714	NPC323927
Remote Similarity	0.6714	NPC469308
Remote Similarity	0.6713	NPC75634
Remote Similarity	0.6703	NPC204141
Remote Similarity	0.6702	NPC469975
Remote Similarity	0.6702	NPC6436
Remote Similarity	0.6702	NPC221786
Remote Similarity	0.6702	NPC475990
Remote Similarity	0.6702	NPC474880
Remote Similarity	0.6702	NPC230869
Remote Similarity	0.6701	NPC49217
Remote Similarity	0.6697	NPC473317
Remote Similarity	0.6685	NPC314102
Remote Similarity	0.6685	NPC251722
Remote Similarity	0.6684	NPC51054
Remote Similarity	0.6684	NPC37548
Remote Similarity	0.6684	NPC469541
Remote Similarity	0.6683	NPC232130
Remote Similarity	0.6683	NPC176199
Remote Similarity	0.6683	NPC215795
Remote Similarity	0.6682	NPC71238
Remote Similarity	0.6682	NPC313884
Remote Similarity	0.6682	NPC98371
Remote Similarity	0.6667	NPC230805
Remote Similarity	0.6667	NPC163055

Drug Structure

NPD7935 OpenBabel08211712032D 42 47 0 0 1 0 0 0 0 0999 V2000 -1.5241 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 -2.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 4.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5162 -0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 3.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 0.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 1.8136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 0.6546 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 7.8763 0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 2.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5454 1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 2.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 29 2 0 0 0 0 18 31 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 32 1 0 0 0 0 24 36 2 0 0 0 0 26 30 1 0 0 0 0 27 33 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 22 1 1 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 6 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 35 37 2 3 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000133
DrugBank	DB04852
ChEMBL	CHEMBL2105804
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5745206
ChEBI
CAS Number	177469-96-4

Drug Properties

Molecular Weight	531.29
ALogP	-0.1021
MLogP	4.76
XLogP	10.634
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	70.64
RO5 Violation	1