NPASS drugs

Drug Information

Drug ID:	NPD7127
Drug Name:
Molecular Formula:	C28H40N4S
Canonical SMILES:	CN(CCN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccnc1)C
Standard InCHI:	InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
Standard InCHIKey:	VVBFISAUNSXQGZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7127

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	931
0.1-0.2	9543
0.2-0.3	14438
0.3-0.4	2961
0.4-0.5	1479
0.5-0.6	1195
0.6-0.7	324
0.7-0.8	19
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	0.746	NPC164228
Intermediate Similarity	0.7433	NPC317054
Intermediate Similarity	0.74	NPC469308
Intermediate Similarity	0.7283	NPC470203
Intermediate Similarity	0.7228	NPC470204
Intermediate Similarity	0.7222	NPC40070
Intermediate Similarity	0.7198	NPC147810
Intermediate Similarity	0.7156	NPC173344
Intermediate Similarity	0.7123	NPC149014
Intermediate Similarity	0.7111	NPC470111
Intermediate Similarity	0.709	NPC91895
Intermediate Similarity	0.7059	NPC90723
Intermediate Similarity	0.7056	NPC77022
Intermediate Similarity	0.7049	NPC161108
Intermediate Similarity	0.7043	NPC215584
Intermediate Similarity	0.7043	NPC44773
Intermediate Similarity	0.7023	NPC216221
Intermediate Similarity	0.7011	NPC476219
Intermediate Similarity	0.7011	NPC476297
Remote Similarity	0.6995	NPC470823
Remote Similarity	0.6995	NPC470233
Remote Similarity	0.6989	NPC56765
Remote Similarity	0.6989	NPC314102
Remote Similarity	0.6989	NPC251722
Remote Similarity	0.6952	NPC122141
Remote Similarity	0.6923	NPC179787
Remote Similarity	0.6923	NPC201380
Remote Similarity	0.6915	NPC225018
Remote Similarity	0.6906	NPC285731
Remote Similarity	0.6902	NPC216713
Remote Similarity	0.6893	NPC150259
Remote Similarity	0.6885	NPC321911
Remote Similarity	0.6882	NPC51054
Remote Similarity	0.6872	NPC39092
Remote Similarity	0.6868	NPC63545
Remote Similarity	0.6854	NPC169433
Remote Similarity	0.6848	NPC148592
Remote Similarity	0.6831	NPC469811
Remote Similarity	0.6813	NPC204141
Remote Similarity	0.6813	NPC86288
Remote Similarity	0.6809	NPC206819
Remote Similarity	0.6809	NPC318065
Remote Similarity	0.6802	NPC307191
Remote Similarity	0.6789	NPC478182
Remote Similarity	0.6778	NPC469780
Remote Similarity	0.6778	NPC469784
Remote Similarity	0.6778	NPC469783
Remote Similarity	0.6778	NPC469767
Remote Similarity	0.6778	NPC469761
Remote Similarity	0.6778	NPC469768
Remote Similarity	0.6778	NPC469779
Remote Similarity	0.6776	NPC143872
Remote Similarity	0.6774	NPC325903
Remote Similarity	0.6774	NPC200214
Remote Similarity	0.6757	NPC53947
Remote Similarity	0.6755	NPC286427
Remote Similarity	0.6751	NPC16659
Remote Similarity	0.674	NPC469766
Remote Similarity	0.6739	NPC471957
Remote Similarity	0.6734	NPC108011
Remote Similarity	0.6724	NPC287895
Remote Similarity	0.6722	NPC110126
Remote Similarity	0.6722	NPC73767
Remote Similarity	0.672	NPC477591
Remote Similarity	0.672	NPC41257
Remote Similarity	0.6703	NPC20144
Remote Similarity	0.6701	NPC265710
Remote Similarity	0.6684	NPC280852
Remote Similarity	0.6667	NPC236711
Remote Similarity	0.6667	NPC195507
Remote Similarity	0.6667	NPC2165
Remote Similarity	0.6632	NPC49217
Remote Similarity	0.6632	NPC293487
Remote Similarity	0.663	NPC32002
Remote Similarity	0.663	NPC315348
Remote Similarity	0.663	NPC316811
Remote Similarity	0.6628	NPC46358
Remote Similarity	0.6617	NPC49051
Remote Similarity	0.6615	NPC82331
Remote Similarity	0.6615	NPC478184
Remote Similarity	0.6615	NPC317105
Remote Similarity	0.6615	NPC201634
Remote Similarity	0.6611	NPC105127
Remote Similarity	0.6611	NPC84911
Remote Similarity	0.6608	NPC48564
Remote Similarity	0.6608	NPC182570
Remote Similarity	0.6608	NPC265605
Remote Similarity	0.6599	NPC474958
Remote Similarity	0.6596	NPC138842
Remote Similarity	0.6595	NPC288838
Remote Similarity	0.6593	NPC59084
Remote Similarity	0.6592	NPC198988
Remote Similarity	0.6578	NPC33421
Remote Similarity	0.6566	NPC473380
Remote Similarity	0.6566	NPC248454
Remote Similarity	0.6566	NPC240088
Remote Similarity	0.6557	NPC63157
Remote Similarity	0.6557	NPC473868
Remote Similarity	0.6556	NPC29886
Remote Similarity	0.6556	NPC261195
Remote Similarity	0.6556	NPC96102
Remote Similarity	0.6554	NPC282398
Remote Similarity	0.6546	NPC478183
Remote Similarity	0.6545	NPC300238
Remote Similarity	0.6542	NPC66699
Remote Similarity	0.6538	NPC104483
Remote Similarity	0.6529	NPC91958
Remote Similarity	0.6529	NPC143603
Remote Similarity	0.6514	NPC476140
Remote Similarity	0.651	NPC229173
Remote Similarity	0.6503	NPC115611
Remote Similarity	0.6495	NPC175916
Remote Similarity	0.6494	NPC476322
Remote Similarity	0.6492	NPC216643
Remote Similarity	0.6492	NPC129721
Remote Similarity	0.6489	NPC105818
Remote Similarity	0.6489	NPC24678
Remote Similarity	0.648	NPC194411
Remote Similarity	0.6477	NPC478185
Remote Similarity	0.6471	NPC21605
Remote Similarity	0.6467	NPC88121
Remote Similarity	0.6465	NPC471579
Remote Similarity	0.6464	NPC325252
Remote Similarity	0.6462	NPC56233
Remote Similarity	0.6461	NPC69914
Remote Similarity	0.6458	NPC475990
Remote Similarity	0.6458	NPC221786
Remote Similarity	0.6458	NPC474880
Remote Similarity	0.6457	NPC273714
Remote Similarity	0.6457	NPC253987
Remote Similarity	0.6452	NPC314372
Remote Similarity	0.6452	NPC124636
Remote Similarity	0.6448	NPC88097
Remote Similarity	0.6439	NPC255909
Remote Similarity	0.6439	NPC472289
Remote Similarity	0.6436	NPC163055
Remote Similarity	0.6432	NPC190296
Remote Similarity	0.6432	NPC477977
Remote Similarity	0.6425	NPC471322
Remote Similarity	0.6425	NPC101165
Remote Similarity	0.6422	NPC193370
Remote Similarity	0.6421	NPC469763
Remote Similarity	0.6421	NPC469786
Remote Similarity	0.6421	NPC73952
Remote Similarity	0.6421	NPC25008
Remote Similarity	0.6421	NPC259644
Remote Similarity	0.6421	NPC469765
Remote Similarity	0.6421	NPC469760
Remote Similarity	0.6413	NPC2949
Remote Similarity	0.6413	NPC279081
Remote Similarity	0.641	NPC274229
Remote Similarity	0.6406	NPC469897
Remote Similarity	0.6404	NPC476131
Remote Similarity	0.64	NPC19170
Remote Similarity	0.6396	NPC32534
Remote Similarity	0.6389	NPC116555
Remote Similarity	0.6387	NPC212376
Remote Similarity	0.6387	NPC211572
Remote Similarity	0.6387	NPC75540
Remote Similarity	0.6387	NPC80597
Remote Similarity	0.6387	NPC70922
Remote Similarity	0.6382	NPC37423
Remote Similarity	0.6382	NPC275305
Remote Similarity	0.6382	NPC469938
Remote Similarity	0.6382	NPC297034
Remote Similarity	0.6379	NPC329825
Remote Similarity	0.6374	NPC297486
Remote Similarity	0.6374	NPC240136
Remote Similarity	0.6374	NPC471402
Remote Similarity	0.6373	NPC92796
Remote Similarity	0.6373	NPC6436
Remote Similarity	0.6373	NPC135141
Remote Similarity	0.6368	NPC176199
Remote Similarity	0.6368	NPC215795
Remote Similarity	0.6364	NPC294693
Remote Similarity	0.6359	NPC247987
Remote Similarity	0.6359	NPC103119
Remote Similarity	0.6351	NPC265576
Remote Similarity	0.6345	NPC201700
Remote Similarity	0.6343	NPC290094
Remote Similarity	0.6339	NPC125746
Remote Similarity	0.6333	NPC475450
Remote Similarity	0.6333	NPC82295
Remote Similarity	0.6332	NPC477611
Remote Similarity	0.6329	NPC231536
Remote Similarity	0.6327	NPC280864
Remote Similarity	0.6327	NPC17751
Remote Similarity	0.6324	NPC230002
Remote Similarity	0.6318	NPC68354
Remote Similarity	0.6316	NPC297862
Remote Similarity	0.6316	NPC476566
Remote Similarity	0.6313	NPC474897
Remote Similarity	0.6313	NPC97343
Remote Similarity	0.6307	NPC27740
Remote Similarity	0.6307	NPC122718
Remote Similarity	0.6296	NPC114209
Remote Similarity	0.6294	NPC160105
Remote Similarity	0.6289	NPC474791
Remote Similarity	0.6287	NPC12649
Remote Similarity	0.6279	NPC81561

Drug Structure

NPD7127 OpenBabel08211711362D 33 35 0 0 0 0 0 0 0 0999 V2000 4.5468 -4.2024 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 3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -1.2841 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 -4.8848 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 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 -3.3025 -2.9022 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 0.9781 -0.2079 0.0000 C 0 0 0 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 2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.9886 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 2.8147 -1.2024 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 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 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -3.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 0.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 N 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 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 31 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 15 25 2 0 0 0 0 16 22 2 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 26 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009788
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	119368
ChEBI
CAS Number

Drug Properties

Molecular Weight	464.30
ALogP	2.5751
MLogP	3.99
XLogP	8.736
HDA	4
HBD	0
Rotatable Bonds	18
TPSA	60.5
RO5 Violation	1