NPASS drugs

Drug Information

Drug ID:	NPD8372
Drug Name:
Molecular Formula:	C43H64N4O10
Canonical SMILES:	CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2NCCCc1ccnc2c1cccc2)C)C)(C)OC
Standard InCHI:	InChI=1S/C43H64N4O10/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40/h13-14,17-19,21,24-28,32-33,36-38,40,45,50H,12,15-16,20,22-23H2,1-11H3/t24-,25-,26+,27+,28?,32+,33-,36-,37-,38-,40+,42+,43-/m1/s1
Standard InCHIKey:	NEXGHZNDZNYBRI-VCKPQEMQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8372

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	237
0.1-0.2	1240
0.2-0.3	4763
0.3-0.4	15543
0.4-0.5	6053
0.5-0.6	2047
0.6-0.7	891
0.7-0.8	116
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	0.7964	NPC281049
Intermediate Similarity	0.7909	NPC313640
Intermediate Similarity	0.7788	NPC64216
Intermediate Similarity	0.7731	NPC476874
Intermediate Similarity	0.7632	NPC475271
Intermediate Similarity	0.7628	NPC149708
Intermediate Similarity	0.7611	NPC52254
Intermediate Similarity	0.7602	NPC478158
Intermediate Similarity	0.7569	NPC155143
Intermediate Similarity	0.7566	NPC82070
Intermediate Similarity	0.7556	NPC476114
Intermediate Similarity	0.7523	NPC475506
Intermediate Similarity	0.7512	NPC50997
Intermediate Similarity	0.7512	NPC473763
Intermediate Similarity	0.7512	NPC117244
Intermediate Similarity	0.7512	NPC160127
Intermediate Similarity	0.7511	NPC478157
Intermediate Similarity	0.7511	NPC474905
Intermediate Similarity	0.75	NPC75634
Intermediate Similarity	0.7489	NPC174788
Intermediate Similarity	0.7455	NPC476115
Intermediate Similarity	0.7444	NPC477548
Intermediate Similarity	0.7406	NPC235684
Intermediate Similarity	0.7404	NPC89987
Intermediate Similarity	0.7389	NPC229348
Intermediate Similarity	0.7389	NPC54744
Intermediate Similarity	0.7385	NPC473640
Intermediate Similarity	0.7366	NPC107077
Intermediate Similarity	0.7366	NPC223791
Intermediate Similarity	0.7358	NPC62510
Intermediate Similarity	0.7349	NPC472097
Intermediate Similarity	0.733	NPC193761
Intermediate Similarity	0.7327	NPC20593
Intermediate Similarity	0.7309	NPC277350
Intermediate Similarity	0.7308	NPC244536
Intermediate Similarity	0.73	NPC323752
Intermediate Similarity	0.729	NPC472323
Intermediate Similarity	0.7289	NPC162860
Intermediate Similarity	0.7273	NPC293917
Intermediate Similarity	0.7265	NPC24370
Intermediate Similarity	0.7265	NPC319232
Intermediate Similarity	0.7265	NPC476516
Intermediate Similarity	0.7265	NPC472762
Intermediate Similarity	0.7265	NPC267926
Intermediate Similarity	0.7256	NPC182814
Intermediate Similarity	0.7253	NPC266192
Intermediate Similarity	0.7237	NPC472291
Intermediate Similarity	0.7234	NPC57690
Intermediate Similarity	0.7222	NPC141428
Intermediate Similarity	0.7218	NPC472435
Intermediate Similarity	0.7209	NPC328798
Intermediate Similarity	0.72	NPC54420
Intermediate Similarity	0.72	NPC472436
Intermediate Similarity	0.7195	NPC100321
Intermediate Similarity	0.7189	NPC127647
Intermediate Similarity	0.7183	NPC327373
Intermediate Similarity	0.7183	NPC325093
Intermediate Similarity	0.7178	NPC478029
Intermediate Similarity	0.7168	NPC127677
Intermediate Similarity	0.7163	NPC94752
Intermediate Similarity	0.7149	NPC320968
Intermediate Similarity	0.7143	NPC469938
Intermediate Similarity	0.7131	NPC33949
Intermediate Similarity	0.7124	NPC46225
Intermediate Similarity	0.7124	NPC323927
Intermediate Similarity	0.7118	NPC151976
Intermediate Similarity	0.7116	NPC318020
Intermediate Similarity	0.7111	NPC473376
Intermediate Similarity	0.7105	NPC234999
Intermediate Similarity	0.71	NPC204491
Intermediate Similarity	0.7097	NPC175474
Intermediate Similarity	0.7097	NPC213629
Intermediate Similarity	0.7095	NPC478028
Intermediate Similarity	0.7094	NPC2395
Intermediate Similarity	0.7089	NPC15840
Intermediate Similarity	0.7085	NPC214428
Intermediate Similarity	0.708	NPC18661
Intermediate Similarity	0.7076	NPC235885
Intermediate Similarity	0.7072	NPC52557
Intermediate Similarity	0.7071	NPC290529
Intermediate Similarity	0.707	NPC228835
Intermediate Similarity	0.7064	NPC155444
Intermediate Similarity	0.7059	NPC56109
Intermediate Similarity	0.7059	NPC191382
Intermediate Similarity	0.7056	NPC71037
Intermediate Similarity	0.7054	NPC300183
Intermediate Similarity	0.7051	NPC325775
Intermediate Similarity	0.7043	NPC475778
Intermediate Similarity	0.7043	NPC111732
Intermediate Similarity	0.7042	NPC283219
Intermediate Similarity	0.7042	NPC213468
Intermediate Similarity	0.7042	NPC126709
Intermediate Similarity	0.7042	NPC248041
Intermediate Similarity	0.704	NPC314882
Intermediate Similarity	0.7028	NPC267885
Intermediate Similarity	0.7023	NPC322043
Intermediate Similarity	0.7023	NPC472110
Intermediate Similarity	0.7023	NPC472109
Intermediate Similarity	0.7018	NPC258062
Intermediate Similarity	0.7017	NPC476492
Intermediate Similarity	0.7017	NPC476491
Intermediate Similarity	0.7014	NPC314603
Intermediate Similarity	0.7013	NPC221100
Intermediate Similarity	0.7013	NPC234078
Intermediate Similarity	0.7009	NPC81654
Intermediate Similarity	0.7009	NPC470497
Intermediate Similarity	0.7009	NPC315804
Intermediate Similarity	0.7009	NPC79129
Intermediate Similarity	0.7009	NPC249150
Intermediate Similarity	0.7009	NPC195461
Intermediate Similarity	0.7009	NPC313985
Intermediate Similarity	0.7009	NPC49196
Intermediate Similarity	0.7009	NPC313804
Intermediate Similarity	0.7005	NPC315555
Intermediate Similarity	0.7004	NPC238457
Intermediate Similarity	0.7004	NPC233727
Remote Similarity	0.6996	NPC171317
Remote Similarity	0.6996	NPC102008
Remote Similarity	0.6995	NPC84827
Remote Similarity	0.6995	NPC14113
Remote Similarity	0.6995	NPC145885
Remote Similarity	0.6991	NPC98715
Remote Similarity	0.6986	NPC469470
Remote Similarity	0.6986	NPC469501
Remote Similarity	0.6982	NPC11445
Remote Similarity	0.6981	NPC203468
Remote Similarity	0.6981	NPC110500
Remote Similarity	0.6981	NPC149155
Remote Similarity	0.6974	NPC225821
Remote Similarity	0.6971	NPC40779
Remote Similarity	0.697	NPC87856
Remote Similarity	0.6969	NPC472846
Remote Similarity	0.6964	NPC476517
Remote Similarity	0.6959	NPC79062
Remote Similarity	0.6959	NPC472107
Remote Similarity	0.6953	NPC132211
Remote Similarity	0.6953	NPC203614
Remote Similarity	0.6946	NPC124029
Remote Similarity	0.6946	NPC211920
Remote Similarity	0.6944	NPC469358
Remote Similarity	0.6941	NPC321708
Remote Similarity	0.694	NPC267965
Remote Similarity	0.6937	NPC157828
Remote Similarity	0.6937	NPC195239
Remote Similarity	0.6933	NPC254240
Remote Similarity	0.6933	NPC312870
Remote Similarity	0.6933	NPC199851
Remote Similarity	0.6933	NPC294909
Remote Similarity	0.6933	NPC128265
Remote Similarity	0.6929	NPC477906
Remote Similarity	0.6926	NPC263117
Remote Similarity	0.6926	NPC242872
Remote Similarity	0.6926	NPC125181
Remote Similarity	0.692	NPC50503
Remote Similarity	0.6914	NPC35208
Remote Similarity	0.6914	NPC475426
Remote Similarity	0.6913	NPC472752
Remote Similarity	0.6913	NPC271862
Remote Similarity	0.6912	NPC472119
Remote Similarity	0.6906	NPC245916
Remote Similarity	0.6905	NPC160105
Remote Similarity	0.6899	NPC315467
Remote Similarity	0.6897	NPC292517
Remote Similarity	0.689	NPC311276
Remote Similarity	0.6885	NPC57453
Remote Similarity	0.6884	NPC11126
Remote Similarity	0.688	NPC30570
Remote Similarity	0.6875	NPC186351
Remote Similarity	0.6872	NPC78020
Remote Similarity	0.687	NPC253482
Remote Similarity	0.6869	NPC24594
Remote Similarity	0.6869	NPC472122
Remote Similarity	0.6867	NPC317752
Remote Similarity	0.6866	NPC472108
Remote Similarity	0.6866	NPC472104
Remote Similarity	0.6866	NPC139291
Remote Similarity	0.6863	NPC478006
Remote Similarity	0.6862	NPC477902
Remote Similarity	0.6861	NPC289299
Remote Similarity	0.6861	NPC57994
Remote Similarity	0.686	NPC475859
Remote Similarity	0.686	NPC475969
Remote Similarity	0.686	NPC96801
Remote Similarity	0.686	NPC150698
Remote Similarity	0.6857	NPC28945
Remote Similarity	0.6851	NPC162812
Remote Similarity	0.6851	NPC249428
Remote Similarity	0.6849	NPC478077
Remote Similarity	0.6844	NPC170751
Remote Similarity	0.684	NPC469743
Remote Similarity	0.6835	NPC470003
Remote Similarity	0.6833	NPC473506
Remote Similarity	0.6833	NPC95783
Remote Similarity	0.6831	NPC54803
Remote Similarity	0.6831	NPC469748
Remote Similarity	0.6831	NPC321592
Remote Similarity	0.6827	NPC472434
Remote Similarity	0.6824	NPC318299
Remote Similarity	0.6824	NPC476514
Remote Similarity	0.6824	NPC207020

Drug Structure

NPD8372 OpenBabel08211713012D 59 63 0 0 1 0 0 0 0 0999 V2000 0.3253 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 5.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 7.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 4.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 1.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 5.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 9.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 8.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 6.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 8.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 4.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 4.3733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8257 7.2629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4496 2.5690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7559 3.7977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8725 1.8513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 7.9910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4253 0.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2857 3.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 7.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0868 4.5408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2969 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 6.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 4.9200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2788 4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 8.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 3.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 2.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 6.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 0.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 5.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 6.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 5.3585 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 -2.8147 1.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 7.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 6 28 1 0 0 0 0 9 46 1 0 0 0 0 10 46 1 0 0 0 0 11 53 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 18 31 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 45 1 0 0 0 0 21 44 2 0 0 0 0 22 25 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 2 1 6 0 0 0 24 34 1 0 0 0 0 25 3 1 6 0 0 0 25 54 1 0 0 0 0 26 4 1 1 0 0 0 26 34 1 0 0 0 0 26 37 1 0 0 0 0 27 5 1 1 0 0 0 27 35 1 0 0 0 0 27 38 1 0 0 0 0 28 35 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 44 1 0 0 0 0 32 36 1 0 0 0 0 32 46 1 6 0 0 0 33 43 1 6 0 0 0 33 55 1 0 0 0 0 34 48 2 0 0 0 0 35 49 2 0 0 0 0 36 40 1 0 0 0 0 36 50 1 1 0 0 0 37 43 1 6 0 0 0 37 47 1 0 0 0 0 38 42 1 6 0 0 0 38 56 1 0 0 0 0 39 51 2 0 0 0 0 39 55 1 0 0 0 0 40 54 1 0 0 0 0 40 56 1 6 0 0 0 41 47 1 0 0 0 0 41 52 2 0 0 0 0 41 57 1 0 0 0 0 42 7 1 1 0 0 0 42 53 1 0 0 0 0 43 8 1 6 0 0 0 43 57 1 0 0 0 0 45 47 1 0 0 0 0 45 58 1 0 0 0 0 50 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007388
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	796.46
ALogP	-1.0324
MLogP	4.65
XLogP	5.026
HDA	14
HBD	2
Rotatable Bonds	22
TPSA	166.06
RO5 Violation	2