NPASS drugs

Drug Information

Drug ID:	NPD7457
Drug Name:
Molecular Formula:	C30H34O3
Canonical SMILES:	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@]14OCCC1=C)C)c1ccc(cc1)C(=O)C
Standard InCHI:	InChI=1S/C30H34O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,25-27H,1,8-15,17H2,2-3H3/t25-,26+,27-,29-,30+/m0/s1
Standard InCHIKey:	YNWTZVKFWBTFFE-ONBAZCQBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7457

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	213
0.1-0.2	1100
0.2-0.3	1344
0.3-0.4	3787
0.4-0.5	8856
0.5-0.6	12646
0.6-0.7	2472
0.7-0.8	464
0.8-0.85	8
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	0.8099	NPC474095
Intermediate Similarity	0.8083	NPC470253
Intermediate Similarity	0.8049	NPC61651
Intermediate Similarity	0.8015	NPC470278
Intermediate Similarity	0.8	NPC238861
Intermediate Similarity	0.8	NPC77000
Intermediate Similarity	0.8	NPC232958
Intermediate Similarity	0.8	NPC476225
Intermediate Similarity	0.797	NPC203486
Intermediate Similarity	0.7969	NPC472694
Intermediate Similarity	0.7969	NPC472693
Intermediate Similarity	0.7895	NPC472656
Intermediate Similarity	0.7886	NPC260886
Intermediate Similarity	0.7879	NPC72915
Intermediate Similarity	0.7795	NPC144547
Intermediate Similarity	0.7794	NPC205305
Intermediate Similarity	0.7794	NPC327511
Intermediate Similarity	0.7769	NPC470765
Intermediate Similarity	0.7769	NPC265513
Intermediate Similarity	0.776	NPC268930
Intermediate Similarity	0.7752	NPC51079
Intermediate Similarity	0.7752	NPC325740
Intermediate Similarity	0.7737	NPC53361
Intermediate Similarity	0.7737	NPC121268
Intermediate Similarity	0.7724	NPC326664
Intermediate Similarity	0.7717	NPC289432
Intermediate Similarity	0.7717	NPC988
Intermediate Similarity	0.771	NPC470753
Intermediate Similarity	0.771	NPC473220
Intermediate Similarity	0.771	NPC51292
Intermediate Similarity	0.771	NPC470648
Intermediate Similarity	0.771	NPC48992
Intermediate Similarity	0.7705	NPC280789
Intermediate Similarity	0.7704	NPC298547
Intermediate Similarity	0.7704	NPC4242
Intermediate Similarity	0.7704	NPC126516
Intermediate Similarity	0.7704	NPC134937
Intermediate Similarity	0.7704	NPC324898
Intermediate Similarity	0.7704	NPC471911
Intermediate Similarity	0.7704	NPC329913
Intermediate Similarity	0.7698	NPC472697
Intermediate Similarity	0.7698	NPC475135
Intermediate Similarity	0.7698	NPC472698
Intermediate Similarity	0.7669	NPC475508
Intermediate Similarity	0.7669	NPC147561
Intermediate Similarity	0.7667	NPC112903
Intermediate Similarity	0.7664	NPC475373
Intermediate Similarity	0.7656	NPC50872
Intermediate Similarity	0.7652	NPC239185
Intermediate Similarity	0.7652	NPC472678
Intermediate Similarity	0.7647	NPC149401
Intermediate Similarity	0.7647	NPC279637
Intermediate Similarity	0.7643	NPC131966
Intermediate Similarity	0.7643	NPC191387
Intermediate Similarity	0.7642	NPC469547
Intermediate Similarity	0.7638	NPC202015
Intermediate Similarity	0.7634	NPC328997
Intermediate Similarity	0.7634	NPC294050
Intermediate Similarity	0.7627	NPC247976
Intermediate Similarity	0.7615	NPC328107
Intermediate Similarity	0.7607	NPC476993
Intermediate Similarity	0.76	NPC135730
Intermediate Similarity	0.7586	NPC75724
Intermediate Similarity	0.7586	NPC134882
Intermediate Similarity	0.7583	NPC83409
Intermediate Similarity	0.7583	NPC472699
Intermediate Similarity	0.7583	NPC185763
Intermediate Similarity	0.7583	NPC472700
Intermediate Similarity	0.7581	NPC196075
Intermediate Similarity	0.7578	NPC473243
Intermediate Similarity	0.7576	NPC146239
Intermediate Similarity	0.7574	NPC153617
Intermediate Similarity	0.7574	NPC48929
Intermediate Similarity	0.7561	NPC218855
Intermediate Similarity	0.7554	NPC251294
Intermediate Similarity	0.7537	NPC42234
Intermediate Similarity	0.7521	NPC472683
Intermediate Similarity	0.7521	NPC472701
Intermediate Similarity	0.7521	NPC472696
Intermediate Similarity	0.7521	NPC472695
Intermediate Similarity	0.7521	NPC470007
Intermediate Similarity	0.752	NPC215419
Intermediate Similarity	0.752	NPC228936
Intermediate Similarity	0.752	NPC470764
Intermediate Similarity	0.752	NPC274839
Intermediate Similarity	0.7519	NPC51448
Intermediate Similarity	0.7519	NPC316553
Intermediate Similarity	0.7519	NPC472981
Intermediate Similarity	0.7519	NPC115797
Intermediate Similarity	0.7519	NPC478162
Intermediate Similarity	0.7519	NPC478165
Intermediate Similarity	0.75	NPC187566
Intermediate Similarity	0.75	NPC265220
Intermediate Similarity	0.75	NPC204784
Intermediate Similarity	0.75	NPC144257
Intermediate Similarity	0.75	NPC128368
Intermediate Similarity	0.75	NPC476599
Intermediate Similarity	0.75	NPC143768
Intermediate Similarity	0.75	NPC470818
Intermediate Similarity	0.7481	NPC472704
Intermediate Similarity	0.7481	NPC8990
Intermediate Similarity	0.748	NPC80605
Intermediate Similarity	0.748	NPC137315
Intermediate Similarity	0.748	NPC222968
Intermediate Similarity	0.748	NPC45794
Intermediate Similarity	0.748	NPC152812
Intermediate Similarity	0.748	NPC323440
Intermediate Similarity	0.7478	NPC260233
Intermediate Similarity	0.7464	NPC477358
Intermediate Similarity	0.746	NPC9274
Intermediate Similarity	0.746	NPC226093
Intermediate Similarity	0.7459	NPC470252
Intermediate Similarity	0.7458	NPC109514
Intermediate Similarity	0.7447	NPC63737
Intermediate Similarity	0.7445	NPC474608
Intermediate Similarity	0.7444	NPC472706
Intermediate Similarity	0.744	NPC234637
Intermediate Similarity	0.744	NPC241851
Intermediate Similarity	0.744	NPC67377
Intermediate Similarity	0.744	NPC130591
Intermediate Similarity	0.7438	NPC100767
Intermediate Similarity	0.7429	NPC477904
Intermediate Similarity	0.7429	NPC475400
Intermediate Similarity	0.7429	NPC473440
Intermediate Similarity	0.7429	NPC183270
Intermediate Similarity	0.7426	NPC475493
Intermediate Similarity	0.7426	NPC472394
Intermediate Similarity	0.7426	NPC477360
Intermediate Similarity	0.7424	NPC477369
Intermediate Similarity	0.7424	NPC295664
Intermediate Similarity	0.7414	NPC219573
Intermediate Similarity	0.7414	NPC185208
Intermediate Similarity	0.7413	NPC478264
Intermediate Similarity	0.741	NPC183122
Intermediate Similarity	0.741	NPC283375
Intermediate Similarity	0.7407	NPC475138
Intermediate Similarity	0.7407	NPC272946
Intermediate Similarity	0.7407	NPC49272
Intermediate Similarity	0.7407	NPC82712
Intermediate Similarity	0.7405	NPC472703
Intermediate Similarity	0.7402	NPC469843
Intermediate Similarity	0.7394	NPC153214
Intermediate Similarity	0.7391	NPC473216
Intermediate Similarity	0.7391	NPC195647
Intermediate Similarity	0.7391	NPC66761
Intermediate Similarity	0.7391	NPC200154
Intermediate Similarity	0.7391	NPC473399
Intermediate Similarity	0.7391	NPC291638
Intermediate Similarity	0.7391	NPC472577
Intermediate Similarity	0.7391	NPC17877
Intermediate Similarity	0.7376	NPC471862
Intermediate Similarity	0.7373	NPC7435
Intermediate Similarity	0.7368	NPC275576
Intermediate Similarity	0.7368	NPC477366
Intermediate Similarity	0.7361	NPC478263
Intermediate Similarity	0.736	NPC13784
Intermediate Similarity	0.736	NPC471481
Intermediate Similarity	0.736	NPC287055
Intermediate Similarity	0.736	NPC93287
Intermediate Similarity	0.736	NPC242957
Intermediate Similarity	0.736	NPC306977
Intermediate Similarity	0.736	NPC206414
Intermediate Similarity	0.7357	NPC214550
Intermediate Similarity	0.7357	NPC210591
Intermediate Similarity	0.7357	NPC276652
Intermediate Similarity	0.7357	NPC475652
Intermediate Similarity	0.7355	NPC471186
Intermediate Similarity	0.7348	NPC85511
Intermediate Similarity	0.7348	NPC318067
Intermediate Similarity	0.7348	NPC477362
Intermediate Similarity	0.7348	NPC469742
Intermediate Similarity	0.7339	NPC291799
Intermediate Similarity	0.7339	NPC474057
Intermediate Similarity	0.7338	NPC472545
Intermediate Similarity	0.7338	NPC472551
Intermediate Similarity	0.7333	NPC471829
Intermediate Similarity	0.7333	NPC472691
Intermediate Similarity	0.7333	NPC474866
Intermediate Similarity	0.7333	NPC475939
Intermediate Similarity	0.7324	NPC471856
Intermediate Similarity	0.7319	NPC477368
Intermediate Similarity	0.7319	NPC477359
Intermediate Similarity	0.7319	NPC472250
Intermediate Similarity	0.7317	NPC469636
Intermediate Similarity	0.7315	NPC471863
Intermediate Similarity	0.7313	NPC477365
Intermediate Similarity	0.7313	NPC477357
Intermediate Similarity	0.7313	NPC169913
Intermediate Similarity	0.7308	NPC472680
Intermediate Similarity	0.7308	NPC472679
Intermediate Similarity	0.7305	NPC475660
Intermediate Similarity	0.7305	NPC476094
Intermediate Similarity	0.7305	NPC200592
Intermediate Similarity	0.7305	NPC473060
Intermediate Similarity	0.7305	NPC48017
Intermediate Similarity	0.7305	NPC473613
Intermediate Similarity	0.7305	NPC211137
Intermediate Similarity	0.7305	NPC147880
Intermediate Similarity	0.7305	NPC473085
Intermediate Similarity	0.7305	NPC473758

Drug Structure

NPD7457 OpenBabel08211712022D 33 38 0 0 1 0 0 0 0 0999 V2000 -0.2319 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 5.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 0.0000 C 0 0 0 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 5.4800 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 5.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -0.2444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0159 1.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0159 -0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8819 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1499 5.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 2.7556 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 1 18 2 0 0 0 0 2 19 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 22 24 1 0 0 0 0 23 32 2 0 0 0 0 24 28 2 0 0 0 0 25 10 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 21 1 6 0 0 0 26 28 1 0 0 0 0 27 29 1 6 0 0 0 29 30 1 1 0 0 0 30 14 1 6 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005816
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	442.25
ALogP	1.3848
MLogP	4.43
XLogP	4.975
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	43.37
RO5 Violation	0