NPASS drugs

Drug Information

Drug ID:	NPD7190
Drug Name:
Molecular Formula:	C29H29N3O2
Canonical SMILES:	N#Cc1ccc2c(c1)[C@H]1CN(C[C@@H]1CO2)CCCCNC(=O)c1ccc(cc1)c1ccccc1
Standard InCHI:	InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1
Standard InCHIKey:	QQJHRQZZCNYDMX-VPUSJEBWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7190

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	256
0.1-0.2	1211
0.2-0.3	4222
0.3-0.4	8347
0.4-0.5	3992
0.5-0.6	10852
0.6-0.7	1980
0.7-0.8	30
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	0.7647	NPC283207
Intermediate Similarity	0.7609	NPC99723
Intermediate Similarity	0.7607	NPC266425
Intermediate Similarity	0.7219	NPC222524
Intermediate Similarity	0.7181	NPC121400
Intermediate Similarity	0.7179	NPC477258
Intermediate Similarity	0.7167	NPC79328
Intermediate Similarity	0.7158	NPC471651
Intermediate Similarity	0.7152	NPC283079
Intermediate Similarity	0.7135	NPC169387
Intermediate Similarity	0.7135	NPC477259
Intermediate Similarity	0.7127	NPC7393
Intermediate Similarity	0.712	NPC116007
Intermediate Similarity	0.7111	NPC476443
Intermediate Similarity	0.7111	NPC133817
Intermediate Similarity	0.7076	NPC160747
Intermediate Similarity	0.7068	NPC473007
Intermediate Similarity	0.7062	NPC219162
Intermediate Similarity	0.7053	NPC38964
Intermediate Similarity	0.7049	NPC153631
Intermediate Similarity	0.7043	NPC241055
Intermediate Similarity	0.7031	NPC83511
Intermediate Similarity	0.7027	NPC195392
Intermediate Similarity	0.7017	NPC126519
Intermediate Similarity	0.7017	NPC29647
Intermediate Similarity	0.7017	NPC170503
Intermediate Similarity	0.7017	NPC203784
Intermediate Similarity	0.701	NPC166979
Intermediate Similarity	0.7	NPC327005
Intermediate Similarity	0.7	NPC471649
Remote Similarity	0.6986	NPC82056
Remote Similarity	0.6983	NPC119669
Remote Similarity	0.6976	NPC197125
Remote Similarity	0.6973	NPC209377
Remote Similarity	0.6968	NPC227683
Remote Similarity	0.6968	NPC67978
Remote Similarity	0.6968	NPC303581
Remote Similarity	0.6961	NPC244112
Remote Similarity	0.6959	NPC329790
Remote Similarity	0.6949	NPC95075
Remote Similarity	0.6949	NPC253883
Remote Similarity	0.6949	NPC90844
Remote Similarity	0.6935	NPC304659
Remote Similarity	0.6935	NPC86144
Remote Similarity	0.6935	NPC223077
Remote Similarity	0.6935	NPC56887
Remote Similarity	0.6935	NPC100863
Remote Similarity	0.6935	NPC193853
Remote Similarity	0.6923	NPC473008
Remote Similarity	0.6923	NPC208890
Remote Similarity	0.6919	NPC189470
Remote Similarity	0.691	NPC130941
Remote Similarity	0.69	NPC5374
Remote Similarity	0.6898	NPC284842
Remote Similarity	0.6895	NPC308267
Remote Similarity	0.6891	NPC235194
Remote Similarity	0.6884	NPC24228
Remote Similarity	0.6882	NPC168409
Remote Similarity	0.6878	NPC100573
Remote Similarity	0.6878	NPC207873
Remote Similarity	0.6875	NPC27887
Remote Similarity	0.6872	NPC124626
Remote Similarity	0.6869	NPC230313
Remote Similarity	0.6868	NPC123323
Remote Similarity	0.686	NPC106606
Remote Similarity	0.6845	NPC46990
Remote Similarity	0.6829	NPC222561
Remote Similarity	0.6829	NPC308943
Remote Similarity	0.6828	NPC233650
Remote Similarity	0.6828	NPC475393
Remote Similarity	0.6813	NPC470708
Remote Similarity	0.68	NPC281629
Remote Similarity	0.68	NPC470925
Remote Similarity	0.6798	NPC290038
Remote Similarity	0.6796	NPC81733
Remote Similarity	0.6796	NPC326316
Remote Similarity	0.6791	NPC39103
Remote Similarity	0.6791	NPC134858
Remote Similarity	0.6791	NPC2770
Remote Similarity	0.6788	NPC220961
Remote Similarity	0.6786	NPC428300
Remote Similarity	0.6784	NPC132308
Remote Similarity	0.6784	NPC469815
Remote Similarity	0.6784	NPC469816
Remote Similarity	0.6784	NPC243626
Remote Similarity	0.6778	NPC92541
Remote Similarity	0.6774	NPC60186
Remote Similarity	0.6766	NPC71124
Remote Similarity	0.6762	NPC55470
Remote Similarity	0.6758	NPC26601
Remote Similarity	0.6757	NPC221864
Remote Similarity	0.6755	NPC35627
Remote Similarity	0.6755	NPC81247
Remote Similarity	0.6755	NPC476573
Remote Similarity	0.6751	NPC469437
Remote Similarity	0.6751	NPC474059
Remote Similarity	0.6751	NPC237579
Remote Similarity	0.675	NPC308709
Remote Similarity	0.675	NPC125924
Remote Similarity	0.6744	NPC473360
Remote Similarity	0.6743	NPC233707
Remote Similarity	0.6737	NPC6152
Remote Similarity	0.6737	NPC152212
Remote Similarity	0.6735	NPC214629
Remote Similarity	0.6734	NPC471825
Remote Similarity	0.6732	NPC268077
Remote Similarity	0.6726	NPC218323
Remote Similarity	0.6724	NPC208170
Remote Similarity	0.6724	NPC216149
Remote Similarity	0.6722	NPC214239
Remote Similarity	0.6722	NPC470019
Remote Similarity	0.672	NPC266753
Remote Similarity	0.672	NPC230956
Remote Similarity	0.672	NPC119649
Remote Similarity	0.672	NPC235143
Remote Similarity	0.672	NPC232924
Remote Similarity	0.672	NPC150879
Remote Similarity	0.672	NPC271388
Remote Similarity	0.672	NPC306902
Remote Similarity	0.672	NPC205255
Remote Similarity	0.672	NPC135006
Remote Similarity	0.672	NPC477559
Remote Similarity	0.672	NPC160298
Remote Similarity	0.672	NPC210140
Remote Similarity	0.6705	NPC324117
Remote Similarity	0.6705	NPC209858
Remote Similarity	0.6705	NPC196708
Remote Similarity	0.6705	NPC323204
Remote Similarity	0.6704	NPC308006
Remote Similarity	0.6702	NPC129578
Remote Similarity	0.6701	NPC471650
Remote Similarity	0.6701	NPC243454
Remote Similarity	0.6701	NPC475479
Remote Similarity	0.6701	NPC267408
Remote Similarity	0.67	NPC469689
Remote Similarity	0.67	NPC471031
Remote Similarity	0.6699	NPC477161
Remote Similarity	0.6686	NPC186647
Remote Similarity	0.6686	NPC183103
Remote Similarity	0.6685	NPC76079
Remote Similarity	0.6684	NPC86469
Remote Similarity	0.6684	NPC35680
Remote Similarity	0.6684	NPC79402
Remote Similarity	0.6684	NPC471396
Remote Similarity	0.6684	NPC80759
Remote Similarity	0.6684	NPC241704
Remote Similarity	0.6684	NPC469479
Remote Similarity	0.6683	NPC475597
Remote Similarity	0.6683	NPC473004
Remote Similarity	0.6683	NPC473716
Remote Similarity	0.6683	NPC193906
Remote Similarity	0.6683	NPC207971
Remote Similarity	0.6683	NPC23080
Remote Similarity	0.6667	NPC257266
Remote Similarity	0.6667	NPC115906
Remote Similarity	0.6667	NPC230276
Remote Similarity	0.6667	NPC114124
Remote Similarity	0.6667	NPC473196
Remote Similarity	0.6667	NPC239584
Remote Similarity	0.6667	NPC144863
Remote Similarity	0.6667	NPC470858
Remote Similarity	0.6667	NPC307682
Remote Similarity	0.665	NPC241263
Remote Similarity	0.6649	NPC309692
Remote Similarity	0.6649	NPC186063
Remote Similarity	0.6648	NPC471646
Remote Similarity	0.6648	NPC95526
Remote Similarity	0.6648	NPC471647
Remote Similarity	0.6648	NPC145304
Remote Similarity	0.6648	NPC189908
Remote Similarity	0.6647	NPC470406
Remote Similarity	0.6635	NPC257728
Remote Similarity	0.6633	NPC102760
Remote Similarity	0.6633	NPC275132
Remote Similarity	0.6633	NPC281581
Remote Similarity	0.6632	NPC204947
Remote Similarity	0.6632	NPC477558
Remote Similarity	0.663	NPC477564
Remote Similarity	0.663	NPC2295
Remote Similarity	0.663	NPC7467
Remote Similarity	0.6629	NPC471316
Remote Similarity	0.6628	NPC279596
Remote Similarity	0.6618	NPC67904
Remote Similarity	0.6618	NPC126211
Remote Similarity	0.6617	NPC256124
Remote Similarity	0.6615	NPC119068
Remote Similarity	0.6615	NPC40496
Remote Similarity	0.6615	NPC32154
Remote Similarity	0.6614	NPC469505
Remote Similarity	0.6614	NPC231198
Remote Similarity	0.6614	NPC225774
Remote Similarity	0.6613	NPC476572
Remote Similarity	0.6612	NPC472298
Remote Similarity	0.6611	NPC296085
Remote Similarity	0.6608	NPC120251
Remote Similarity	0.6606	NPC246214
Remote Similarity	0.6604	NPC298449
Remote Similarity	0.6603	NPC153365
Remote Similarity	0.6602	NPC41216
Remote Similarity	0.6601	NPC234933

Drug Structure

NPD7190 OpenBabel08211711362D 35 39 0 0 1 0 0 0 0 0999 V2000 -8.7024 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7024 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2024 -1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7024 -2.2167 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 -6.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7024 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -4.8147 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 -4.2024 -4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -3.9487 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 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 -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 -7.7024 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 -4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 -0.0000 -2.0000 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 -5.7024 -5.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 -5.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 -6.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -6.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 23 2 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 28 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 30 3 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 22 23 1 0 0 0 0 24 29 1 0 0 0 0 25 18 1 6 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 19 1 1 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012791
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9868452
ChEBI
CAS Number

Drug Properties

Molecular Weight	451.23
ALogP	-1.8712
MLogP	4.1
XLogP	7.478
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	65.36
RO5 Violation	1