NPASS drugs

Drug Information

Drug ID:	NPD6044
Drug Name:	YM-264
Molecular Formula:	C24H32N4OS
Canonical SMILES:	O=C(C1CSC(N1)c1cccnc1)N1CCN(CC1)CCC(c1ccccc1)(C)C
Standard InCHI:	InChI=1S/C24H32N4OS/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3
Standard InCHIKey:	HEXKEOJEDCYAPX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6044

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	408
0.1-0.2	3659
0.2-0.3	17238
0.3-0.4	5413
0.4-0.5	1778
0.5-0.6	1506
0.6-0.7	759
0.7-0.8	129
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	0.7798	NPC200214
Intermediate Similarity	0.7714	NPC91895
Intermediate Similarity	0.7688	NPC294693
Intermediate Similarity	0.7654	NPC65408
Intermediate Similarity	0.7596	NPC94752
Intermediate Similarity	0.7528	NPC161861
Intermediate Similarity	0.7516	NPC245244
Intermediate Similarity	0.7516	NPC146373
Intermediate Similarity	0.7516	NPC166424
Intermediate Similarity	0.7459	NPC11126
Intermediate Similarity	0.7452	NPC27740
Intermediate Similarity	0.7451	NPC19170
Intermediate Similarity	0.744	NPC470440
Intermediate Similarity	0.7427	NPC216713
Intermediate Similarity	0.7424	NPC110602
Intermediate Similarity	0.7424	NPC75726
Intermediate Similarity	0.7424	NPC31385
Intermediate Similarity	0.7391	NPC228835
Intermediate Similarity	0.7386	NPC478182
Intermediate Similarity	0.7386	NPC478184
Intermediate Similarity	0.7368	NPC40070
Intermediate Similarity	0.7356	NPC469897
Intermediate Similarity	0.7351	NPC99939
Intermediate Similarity	0.7351	NPC308931
Intermediate Similarity	0.7343	NPC297862
Intermediate Similarity	0.733	NPC194881
Intermediate Similarity	0.7326	NPC103119
Intermediate Similarity	0.7326	NPC470823
Intermediate Similarity	0.7326	NPC470233
Intermediate Similarity	0.7326	NPC213629
Intermediate Similarity	0.7322	NPC16659
Intermediate Similarity	0.7313	NPC470731
Intermediate Similarity	0.7303	NPC56233
Intermediate Similarity	0.7268	NPC265710
Intermediate Similarity	0.7267	NPC89490
Intermediate Similarity	0.7261	NPC182570
Intermediate Similarity	0.7261	NPC48564
Intermediate Similarity	0.7261	NPC265605
Intermediate Similarity	0.7251	NPC477974
Intermediate Similarity	0.7251	NPC471957
Intermediate Similarity	0.7245	NPC88115
Intermediate Similarity	0.7222	NPC475105
Intermediate Similarity	0.7222	NPC329896
Intermediate Similarity	0.7222	NPC475090
Intermediate Similarity	0.7219	NPC20144
Intermediate Similarity	0.7216	NPC293487
Intermediate Similarity	0.7213	NPC248454
Intermediate Similarity	0.7213	NPC240088
Intermediate Similarity	0.7213	NPC473380
Intermediate Similarity	0.7202	NPC469780
Intermediate Similarity	0.7202	NPC469783
Intermediate Similarity	0.7202	NPC469767
Intermediate Similarity	0.7202	NPC469768
Intermediate Similarity	0.7202	NPC469784
Intermediate Similarity	0.7202	NPC469779
Intermediate Similarity	0.7202	NPC469761
Intermediate Similarity	0.7191	NPC21174
Intermediate Similarity	0.7191	NPC271797
Intermediate Similarity	0.7181	NPC17059
Intermediate Similarity	0.7168	NPC105818
Intermediate Similarity	0.7168	NPC24678
Intermediate Similarity	0.716	NPC469766
Intermediate Similarity	0.7143	NPC110126
Intermediate Similarity	0.7143	NPC88097
Intermediate Similarity	0.7143	NPC106757
Intermediate Similarity	0.7143	NPC470732
Intermediate Similarity	0.7143	NPC73767
Intermediate Similarity	0.7135	NPC314372
Intermediate Similarity	0.7134	NPC101165
Intermediate Similarity	0.7125	NPC476322
Intermediate Similarity	0.7119	NPC56765
Intermediate Similarity	0.7118	NPC190296
Intermediate Similarity	0.7113	NPC171317
Intermediate Similarity	0.7112	NPC477003
Intermediate Similarity	0.7111	NPC478183
Intermediate Similarity	0.711	NPC321911
Intermediate Similarity	0.7101	NPC253987
Intermediate Similarity	0.7086	NPC73952
Intermediate Similarity	0.7086	NPC469786
Intermediate Similarity	0.7086	NPC469765
Intermediate Similarity	0.7086	NPC25008
Intermediate Similarity	0.7086	NPC259644
Intermediate Similarity	0.7086	NPC469760
Intermediate Similarity	0.7086	NPC469763
Intermediate Similarity	0.7086	NPC325903
Intermediate Similarity	0.7081	NPC248462
Intermediate Similarity	0.7074	NPC133003
Intermediate Similarity	0.7073	NPC69914
Intermediate Similarity	0.7068	NPC117244
Intermediate Similarity	0.7068	NPC473763
Intermediate Similarity	0.7067	NPC476817
Intermediate Similarity	0.7065	NPC280852
Intermediate Similarity	0.7059	NPC163055
Intermediate Similarity	0.7053	NPC255909
Intermediate Similarity	0.7052	NPC179787
Intermediate Similarity	0.7052	NPC201380
Intermediate Similarity	0.7052	NPC469811
Intermediate Similarity	0.7045	NPC212376
Intermediate Similarity	0.7045	NPC75540
Intermediate Similarity	0.7045	NPC211572
Intermediate Similarity	0.7045	NPC476219
Intermediate Similarity	0.7045	NPC80597
Intermediate Similarity	0.7045	NPC70922
Intermediate Similarity	0.7042	NPC63279
Intermediate Similarity	0.7039	NPC478185
Intermediate Similarity	0.7037	NPC469359
Intermediate Similarity	0.703	NPC471322
Intermediate Similarity	0.7026	NPC473640
Intermediate Similarity	0.7026	NPC265576
Intermediate Similarity	0.7024	NPC84911
Intermediate Similarity	0.7024	NPC105127
Intermediate Similarity	0.7022	NPC41257
Intermediate Similarity	0.7022	NPC221786
Intermediate Similarity	0.7022	NPC475990
Intermediate Similarity	0.7022	NPC474880
Intermediate Similarity	0.7021	NPC165495
Intermediate Similarity	0.702	NPC143325
Intermediate Similarity	0.702	NPC317701
Intermediate Similarity	0.7019	NPC312942
Intermediate Similarity	0.7019	NPC327095
Intermediate Similarity	0.7012	NPC476131
Intermediate Similarity	0.7009	NPC297642
Intermediate Similarity	0.7	NPC477415
Intermediate Similarity	0.7	NPC329825
Intermediate Similarity	0.7	NPC78375
Intermediate Similarity	0.7	NPC469813
Intermediate Similarity	0.7	NPC474259
Intermediate Similarity	0.7	NPC23476
Intermediate Similarity	0.7	NPC476446
Remote Similarity	0.6995	NPC165743
Remote Similarity	0.6994	NPC63545
Remote Similarity	0.699	NPC293917
Remote Similarity	0.699	NPC100321
Remote Similarity	0.6989	NPC281094
Remote Similarity	0.6986	NPC40455
Remote Similarity	0.6966	NPC286427
Remote Similarity	0.6966	NPC299594
Remote Similarity	0.6966	NPC129721
Remote Similarity	0.6964	NPC325252
Remote Similarity	0.6964	NPC261195
Remote Similarity	0.6964	NPC96102
Remote Similarity	0.6964	NPC29886
Remote Similarity	0.6962	NPC91958
Remote Similarity	0.6957	NPC290094
Remote Similarity	0.6954	NPC21605
Remote Similarity	0.6947	NPC135601
Remote Similarity	0.6947	NPC141612
Remote Similarity	0.6947	NPC17273
Remote Similarity	0.6944	NPC470203
Remote Similarity	0.694	NPC194411
Remote Similarity	0.694	NPC32534
Remote Similarity	0.6936	NPC159856
Remote Similarity	0.6936	NPC285731
Remote Similarity	0.6935	NPC145885
Remote Similarity	0.6935	NPC84827
Remote Similarity	0.6935	NPC14113
Remote Similarity	0.6932	NPC472260
Remote Similarity	0.6931	NPC467063
Remote Similarity	0.6927	NPC268966
Remote Similarity	0.6927	NPC318065
Remote Similarity	0.6927	NPC206819
Remote Similarity	0.6923	NPC314102
Remote Similarity	0.6923	NPC160105
Remote Similarity	0.6923	NPC251722
Remote Similarity	0.6919	NPC477977
Remote Similarity	0.6919	NPC475506
Remote Similarity	0.6915	NPC191415
Remote Similarity	0.691	NPC469785
Remote Similarity	0.6906	NPC317105
Remote Similarity	0.6905	NPC198988
Remote Similarity	0.6901	NPC2949
Remote Similarity	0.6901	NPC470730
Remote Similarity	0.6901	NPC477175
Remote Similarity	0.6899	NPC240136
Remote Similarity	0.6899	NPC471402
Remote Similarity	0.6899	NPC297486
Remote Similarity	0.689	NPC471311
Remote Similarity	0.689	NPC471313
Remote Similarity	0.6889	NPC255229
Remote Similarity	0.6889	NPC122141
Remote Similarity	0.6889	NPC81229
Remote Similarity	0.6889	NPC229173
Remote Similarity	0.6889	NPC470204
Remote Similarity	0.6885	NPC201700
Remote Similarity	0.6884	NPC182507
Remote Similarity	0.6884	NPC155143
Remote Similarity	0.6878	NPC470205
Remote Similarity	0.6875	NPC473878
Remote Similarity	0.6875	NPC53947
Remote Similarity	0.6872	NPC236711
Remote Similarity	0.6872	NPC469762
Remote Similarity	0.6872	NPC193740
Remote Similarity	0.6872	NPC167635
Remote Similarity	0.6869	NPC475859
Remote Similarity	0.6869	NPC475969
Remote Similarity	0.6867	NPC282398
Remote Similarity	0.6862	NPC477042
Remote Similarity	0.686	NPC476454
Remote Similarity	0.686	NPC63157
Remote Similarity	0.686	NPC473868

Drug Structure

NPD6044 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 8.6449 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -2.5886 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 0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -1.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 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 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010175
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.23
ALogP	0.7631
MLogP	3.44
XLogP	5.574
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	73.77
RO5 Violation	1