NPASS drugs

Drug Information

Drug ID:	NPD7070
Drug Name:
Molecular Formula:	C28H34FN3O5
Canonical SMILES:	O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C(C)C)c(nn1c1ccc(cc1)F)C(=O)NCc1ccc(cc1)C
Standard InCHI:	InChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/p-1/t22-,23-/m1/s1
Standard InCHIKey:	LRVVTOGAGAXSRZ-DHIUTWEWSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7070

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	219
0.1-0.2	1133
0.2-0.3	4943
0.3-0.4	14627
0.4-0.5	6825
0.5-0.6	2193
0.6-0.7	929
0.7-0.8	21
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	0.7659	NPC102008
Intermediate Similarity	0.7352	NPC281049
Intermediate Similarity	0.7222	NPC478158
Intermediate Similarity	0.7183	NPC476874
Intermediate Similarity	0.7101	NPC175474
Intermediate Similarity	0.7089	NPC79129
Intermediate Similarity	0.7089	NPC249150
Intermediate Similarity	0.7089	NPC49196
Intermediate Similarity	0.7089	NPC195461
Intermediate Similarity	0.7089	NPC313985
Intermediate Similarity	0.7089	NPC81654
Intermediate Similarity	0.7075	NPC50503
Intermediate Similarity	0.7064	NPC162860
Intermediate Similarity	0.7059	NPC478157
Intermediate Similarity	0.7056	NPC471944
Intermediate Similarity	0.7045	NPC75634
Intermediate Similarity	0.7039	NPC133003
Intermediate Similarity	0.7014	NPC181502
Intermediate Similarity	0.7014	NPC85066
Intermediate Similarity	0.7005	NPC94752
Intermediate Similarity	0.7	NPC472292
Remote Similarity	0.699	NPC470003
Remote Similarity	0.6982	NPC477979
Remote Similarity	0.6981	NPC472293
Remote Similarity	0.6977	NPC475506
Remote Similarity	0.6977	NPC300183
Remote Similarity	0.6972	NPC54420
Remote Similarity	0.6971	NPC472323
Remote Similarity	0.6967	NPC269886
Remote Similarity	0.6967	NPC472295
Remote Similarity	0.6967	NPC247735
Remote Similarity	0.6967	NPC81802
Remote Similarity	0.6967	NPC472210
Remote Similarity	0.6963	NPC472297
Remote Similarity	0.6963	NPC472296
Remote Similarity	0.6959	NPC314648
Remote Similarity	0.6955	NPC234999
Remote Similarity	0.6955	NPC314834
Remote Similarity	0.6952	NPC243716
Remote Similarity	0.6944	NPC155143
Remote Similarity	0.6941	NPC258062
Remote Similarity	0.6941	NPC127677
Remote Similarity	0.6937	NPC54744
Remote Similarity	0.6937	NPC472291
Remote Similarity	0.6927	NPC18661
Remote Similarity	0.6916	NPC52557
Remote Similarity	0.6912	NPC98715
Remote Similarity	0.6905	NPC324091
Remote Similarity	0.6901	NPC79356
Remote Similarity	0.6901	NPC102592
Remote Similarity	0.6901	NPC11445
Remote Similarity	0.6895	NPC225821
Remote Similarity	0.6895	NPC46225
Remote Similarity	0.6895	NPC314297
Remote Similarity	0.6895	NPC315545
Remote Similarity	0.6884	NPC293917
Remote Similarity	0.6878	NPC213468
Remote Similarity	0.6878	NPC219336
Remote Similarity	0.6872	NPC117244
Remote Similarity	0.6872	NPC473763
Remote Similarity	0.686	NPC470205
Remote Similarity	0.6856	NPC141428
Remote Similarity	0.6854	NPC157828
Remote Similarity	0.6854	NPC195239
Remote Similarity	0.6849	NPC313345
Remote Similarity	0.6849	NPC313796
Remote Similarity	0.6849	NPC315638
Remote Similarity	0.6849	NPC314855
Remote Similarity	0.6847	NPC320968
Remote Similarity	0.6845	NPC15840
Remote Similarity	0.6842	NPC478077
Remote Similarity	0.6837	NPC477044
Remote Similarity	0.6837	NPC477041
Remote Similarity	0.6837	NPC473640
Remote Similarity	0.6835	NPC165599
Remote Similarity	0.6833	NPC271862
Remote Similarity	0.6833	NPC223791
Remote Similarity	0.6833	NPC107077
Remote Similarity	0.6829	NPC15573
Remote Similarity	0.6829	NPC183662
Remote Similarity	0.6829	NPC217372
Remote Similarity	0.6827	NPC228835
Remote Similarity	0.6826	NPC267926
Remote Similarity	0.6818	NPC244741
Remote Similarity	0.6818	NPC474905
Remote Similarity	0.6816	NPC475778
Remote Similarity	0.6814	NPC82070
Remote Similarity	0.6814	NPC469938
Remote Similarity	0.6812	NPC475271
Remote Similarity	0.6812	NPC266192
Remote Similarity	0.6812	NPC113626
Remote Similarity	0.6812	NPC64216
Remote Similarity	0.6808	NPC267343
Remote Similarity	0.6806	NPC100321
Remote Similarity	0.6806	NPC192674
Remote Similarity	0.6806	NPC477045
Remote Similarity	0.6804	NPC473376
Remote Similarity	0.68	NPC476114
Remote Similarity	0.68	NPC204491
Remote Similarity	0.68	NPC471192
Remote Similarity	0.68	NPC203614
Remote Similarity	0.6797	NPC57690
Remote Similarity	0.6789	NPC474116
Remote Similarity	0.6783	NPC235885
Remote Similarity	0.6781	NPC14288
Remote Similarity	0.6777	NPC213629
Remote Similarity	0.6774	NPC128265
Remote Similarity	0.6774	NPC199851
Remote Similarity	0.6774	NPC254240
Remote Similarity	0.6774	NPC294909
Remote Similarity	0.6774	NPC312870
Remote Similarity	0.6773	NPC277350
Remote Similarity	0.677	NPC312645
Remote Similarity	0.6763	NPC91179
Remote Similarity	0.6763	NPC469896
Remote Similarity	0.6762	NPC235684
Remote Similarity	0.6758	NPC476115
Remote Similarity	0.6757	NPC477548
Remote Similarity	0.6756	NPC313640
Remote Similarity	0.6753	NPC214142
Remote Similarity	0.6753	NPC319232
Remote Similarity	0.6753	NPC24370
Remote Similarity	0.6752	NPC54803
Remote Similarity	0.6752	NPC321592
Remote Similarity	0.6749	NPC181081
Remote Similarity	0.6748	NPC14325
Remote Similarity	0.6748	NPC28848
Remote Similarity	0.6744	NPC245916
Remote Similarity	0.6742	NPC270918
Remote Similarity	0.6741	NPC87856
Remote Similarity	0.6741	NPC151976
Remote Similarity	0.6741	NPC153980
Remote Similarity	0.6741	NPC6865
Remote Similarity	0.674	NPC174788
Remote Similarity	0.6738	NPC322135
Remote Similarity	0.6738	NPC223409
Remote Similarity	0.6728	NPC241024
Remote Similarity	0.6726	NPC187255
Remote Similarity	0.6726	NPC132211
Remote Similarity	0.6725	NPC2395
Remote Similarity	0.6724	NPC261251
Remote Similarity	0.6723	NPC472207
Remote Similarity	0.6714	NPC129909
Remote Similarity	0.6712	NPC328596
Remote Similarity	0.6712	NPC328318
Remote Similarity	0.6712	NPC162730
Remote Similarity	0.6711	NPC267965
Remote Similarity	0.6711	NPC317752
Remote Similarity	0.6711	NPC52254
Remote Similarity	0.6711	NPC89508
Remote Similarity	0.6699	NPC159125
Remote Similarity	0.6699	NPC267885
Remote Similarity	0.6699	NPC472110
Remote Similarity	0.6699	NPC472109
Remote Similarity	0.6698	NPC321708
Remote Similarity	0.6697	NPC471191
Remote Similarity	0.6697	NPC470497
Remote Similarity	0.6697	NPC214428
Remote Similarity	0.6696	NPC72956
Remote Similarity	0.6695	NPC100547
Remote Similarity	0.6682	NPC141612
Remote Similarity	0.6682	NPC90415
Remote Similarity	0.6682	NPC17273
Remote Similarity	0.6682	NPC315555
Remote Similarity	0.6682	NPC55493
Remote Similarity	0.6682	NPC195457
Remote Similarity	0.6682	NPC469743
Remote Similarity	0.6682	NPC135601
Remote Similarity	0.6682	NPC99428
Remote Similarity	0.668	NPC476514
Remote Similarity	0.6667	NPC471194
Remote Similarity	0.6667	NPC206967
Remote Similarity	0.6667	NPC154339
Remote Similarity	0.6667	NPC471193
Remote Similarity	0.6667	NPC318299
Remote Similarity	0.6667	NPC95240
Remote Similarity	0.6667	NPC472116
Remote Similarity	0.6667	NPC147446
Remote Similarity	0.6667	NPC472119
Remote Similarity	0.6667	NPC478028
Remote Similarity	0.6667	NPC477003
Remote Similarity	0.6653	NPC70155
Remote Similarity	0.6653	NPC284888
Remote Similarity	0.6652	NPC476491
Remote Similarity	0.6652	NPC34580
Remote Similarity	0.6652	NPC477043
Remote Similarity	0.6652	NPC118559
Remote Similarity	0.6652	NPC322064
Remote Similarity	0.6652	NPC304307
Remote Similarity	0.6652	NPC124920
Remote Similarity	0.6651	NPC71037
Remote Similarity	0.665	NPC149155
Remote Similarity	0.665	NPC203468
Remote Similarity	0.665	NPC110500
Remote Similarity	0.6638	NPC290529
Remote Similarity	0.6637	NPC229348
Remote Similarity	0.6636	NPC141454
Remote Similarity	0.6636	NPC227582
Remote Similarity	0.6636	NPC476460
Remote Similarity	0.6635	NPC476423

Drug Structure

NPD7070 OpenBabel08211711362D 40 42 0 0 1 0 0 0 0 0999 V2000 0.7044 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 1.9886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4781 1.2841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 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 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -3.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 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 -3.3025 2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 2.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6482 -0.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 1.4932 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 3.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 26 1 0 0 0 0 20 29 1 0 0 0 0 21 32 1 0 0 0 0 22 12 1 6 0 0 0 22 33 1 0 0 0 0 23 14 1 6 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 37 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M CHG 1 36 -1 M END $$$$

External Identifiers

TTD	DNC013467
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24742042
ChEBI
CAS Number

Drug Properties

Molecular Weight	510.24
ALogP	-1.14
MLogP	3.55
XLogP	5.186
HDA	8
HBD	3
Rotatable Bonds	20
TPSA	126.99
RO5 Violation	2