NPASS drugs

Drug Information

Drug ID:	NPD6574
Drug Name:
Molecular Formula:	C26H29N5O2S
Canonical SMILES:	N=c1[nH]c(=NCC2CCC(CC2)CNS(=O)(=O)c2cccc3c2cccc3)[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)
Standard InCHIKey:	UULIGRNKXHCLQN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6574

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	644
0.1-0.2	6053
0.2-0.3	14968
0.3-0.4	5783
0.4-0.5	2696
0.5-0.6	710
0.6-0.7	35
0.7-0.8	1
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	0.7255	NPC328590
Remote Similarity	0.6901	NPC469897
Remote Similarity	0.6711	NPC314141
Remote Similarity	0.6688	NPC252794
Remote Similarity	0.6527	NPC473429
Remote Similarity	0.6486	NPC302790
Remote Similarity	0.6474	NPC475915
Remote Similarity	0.6419	NPC79618
Remote Similarity	0.6405	NPC288232
Remote Similarity	0.6374	NPC204141
Remote Similarity	0.6323	NPC313449
Remote Similarity	0.6229	NPC206592
Remote Similarity	0.6215	NPC476219
Remote Similarity	0.62	NPC434
Remote Similarity	0.6135	NPC145754
Remote Similarity	0.6133	NPC470203
Remote Similarity	0.6124	NPC476297
Remote Similarity	0.6114	NPC109787
Remote Similarity	0.6114	NPC321617
Remote Similarity	0.6111	NPC474791
Remote Similarity	0.6084	NPC476687
Remote Similarity	0.6084	NPC476685
Remote Similarity	0.6084	NPC476689
Remote Similarity	0.6082	NPC2823
Remote Similarity	0.6077	NPC470204
Remote Similarity	0.6065	NPC187036
Remote Similarity	0.6061	NPC9856
Remote Similarity	0.6059	NPC125746
Remote Similarity	0.6045	NPC33421
Remote Similarity	0.6022	NPC201634
Remote Similarity	0.6022	NPC474880
Remote Similarity	0.6022	NPC475990
Remote Similarity	0.6022	NPC221786
Remote Similarity	0.602	NPC469308
Remote Similarity	0.6013	NPC192209
Remote Similarity	0.6011	NPC117032
Remote Similarity	0.5978	NPC295021
Remote Similarity	0.5973	NPC291610
Remote Similarity	0.5967	NPC316910
Remote Similarity	0.5954	NPC59084
Remote Similarity	0.5952	NPC101165
Remote Similarity	0.5949	NPC125416
Remote Similarity	0.5948	NPC164802
Remote Similarity	0.5934	NPC56765
Remote Similarity	0.5933	NPC474430
Remote Similarity	0.5924	NPC247987
Remote Similarity	0.592	NPC473868
Remote Similarity	0.592	NPC63157
Remote Similarity	0.5909	NPC469735
Remote Similarity	0.5902	NPC122141
Remote Similarity	0.5902	NPC229173
Remote Similarity	0.5896	NPC312092
Remote Similarity	0.5879	NPC222029
Remote Similarity	0.5876	NPC143872
Remote Similarity	0.5876	NPC469740
Remote Similarity	0.5875	NPC264580
Remote Similarity	0.587	NPC225018
Remote Similarity	0.5862	NPC115611
Remote Similarity	0.586	NPC296163
Remote Similarity	0.5847	NPC41257
Remote Similarity	0.5843	NPC477134
Remote Similarity	0.5843	NPC476140
Remote Similarity	0.5843	NPC21605
Remote Similarity	0.5843	NPC114209
Remote Similarity	0.5839	NPC162689
Remote Similarity	0.5839	NPC54102
Remote Similarity	0.5824	NPC473930
Remote Similarity	0.582	NPC242269
Remote Similarity	0.5814	NPC325252
Remote Similarity	0.5805	NPC88097
Remote Similarity	0.5799	NPC282398
Remote Similarity	0.5795	NPC477977
Remote Similarity	0.5792	NPC286427
Remote Similarity	0.5792	NPC167635
Remote Similarity	0.5789	NPC300299
Remote Similarity	0.578	NPC314102
Remote Similarity	0.578	NPC251722
Remote Similarity	0.5771	NPC2949
Remote Similarity	0.5765	NPC475450
Remote Similarity	0.5761	NPC318065
Remote Similarity	0.5761	NPC206819
Remote Similarity	0.5759	NPC473432
Remote Similarity	0.5756	NPC198988
Remote Similarity	0.5753	NPC108800
Remote Similarity	0.5749	NPC250361
Remote Similarity	0.5744	NPC21429
Remote Similarity	0.5744	NPC108011
Remote Similarity	0.573	NPC44773
Remote Similarity	0.573	NPC215584
Remote Similarity	0.5723	NPC122718
Remote Similarity	0.5722	NPC195507
Remote Similarity	0.5722	NPC2165
Remote Similarity	0.5722	NPC307191
Remote Similarity	0.5714	NPC474897
Remote Similarity	0.5714	NPC325903
Remote Similarity	0.5714	NPC322040
Remote Similarity	0.5707	NPC193740
Remote Similarity	0.5707	NPC216643
Remote Similarity	0.5706	NPC22079
Remote Similarity	0.5706	NPC475428
Remote Similarity	0.5691	NPC53947
Remote Similarity	0.5691	NPC148592
Remote Similarity	0.5685	NPC135601
Remote Similarity	0.5685	NPC141612
Remote Similarity	0.5685	NPC17273
Remote Similarity	0.5682	NPC284635
Remote Similarity	0.568	NPC473762
Remote Similarity	0.568	NPC473417
Remote Similarity	0.5679	NPC81561
Remote Similarity	0.5676	NPC276085
Remote Similarity	0.5676	NPC329430
Remote Similarity	0.5673	NPC471322
Remote Similarity	0.5671	NPC273830
Remote Similarity	0.5668	NPC90723
Remote Similarity	0.5657	NPC169433
Remote Similarity	0.5655	NPC478079
Remote Similarity	0.5655	NPC476950
Remote Similarity	0.5647	NPC473587
Remote Similarity	0.5642	NPC264589
Remote Similarity	0.564	NPC313352
Remote Similarity	0.5632	NPC218268
Remote Similarity	0.5628	NPC232798
Remote Similarity	0.5625	NPC317054
Remote Similarity	0.5625	NPC475097
Remote Similarity	0.5621	NPC321053
Remote Similarity	0.5617	NPC148140
Remote Similarity	0.5611	NPC288838
Remote Similarity	0.5608	NPC49217
Remote Similarity	0.5604	NPC66936
Remote Similarity	0.56	NPC105127

Drug Structure

NPD6574 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 -10.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 30 1 0 0 0 0 24 34 1 0 0 0 0 25 27 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 3 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 35 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 34 2 0 0 0 0 33 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000083
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5312114
ChEBI
CAS Number

Drug Properties

Molecular Weight	475.20
ALogP	-1.1621
MLogP	3.44
XLogP	7.219
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	114.82
RO5 Violation	1