NPASS drugs

Drug Information

Drug ID:	NPD6105
Drug Name:	NE-033
Molecular Formula:	C24H38BrN3S
Canonical SMILES:	CCCCCCCN(CCc1sc(=N)[nH]c1c1ccc(cc1)Br)CCCCCC
Standard InCHI:	InChI=1S/C24H38BrN3S/c1-3-5-7-9-11-18-28(17-10-8-6-4-2)19-16-22-23(27-24(26)29-22)20-12-14-21(25)15-13-20/h12-15H,3-11,16-19H2,1-2H3,(H2,26,27)
Standard InCHIKey:	WPBPRFJNXITRRE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6105

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	446
0.1-0.2	5872
0.2-0.3	14271
0.3-0.4	7718
0.4-0.5	2287
0.5-0.6	274
0.6-0.7	21
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	0.7	NPC469974
Remote Similarity	0.6838	NPC471319
Remote Similarity	0.6838	NPC471320
Remote Similarity	0.681	NPC469330
Remote Similarity	0.6667	NPC322040
Remote Similarity	0.6514	NPC12857
Remote Similarity	0.6481	NPC271642
Remote Similarity	0.6471	NPC108339
Remote Similarity	0.6389	NPC98976
Remote Similarity	0.6387	NPC7067
Remote Similarity	0.6316	NPC169016
Remote Similarity	0.6195	NPC231986
Remote Similarity	0.6165	NPC288232
Remote Similarity	0.6124	NPC164802
Remote Similarity	0.6096	NPC267508
Remote Similarity	0.6087	NPC104070
Remote Similarity	0.6083	NPC470926
Remote Similarity	0.6068	NPC258046
Remote Similarity	0.6066	NPC329430
Remote Similarity	0.6036	NPC139658
Remote Similarity	0.6032	NPC291610
Remote Similarity	0.6	NPC299134
Remote Similarity	0.5984	NPC474430
Remote Similarity	0.5982	NPC98269
Remote Similarity	0.5982	NPC325662
Remote Similarity	0.5948	NPC474088
Remote Similarity	0.5902	NPC473661
Remote Similarity	0.5891	NPC474695
Remote Similarity	0.5872	NPC219246
Remote Similarity	0.5839	NPC313449
Remote Similarity	0.5833	NPC2272
Remote Similarity	0.5828	NPC316811
Remote Similarity	0.5822	NPC32858
Remote Similarity	0.5822	NPC194857
Remote Similarity	0.5812	NPC119677
Remote Similarity	0.5778	NPC314141
Remote Similarity	0.5778	NPC296163
Remote Similarity	0.5778	NPC187036
Remote Similarity	0.5767	NPC247987
Remote Similarity	0.5766	NPC244738
Remote Similarity	0.5758	NPC77294
Remote Similarity	0.5725	NPC192209
Remote Similarity	0.5714	NPC113000
Remote Similarity	0.5714	NPC112609
Remote Similarity	0.5714	NPC122327
Remote Similarity	0.569	NPC475573
Remote Similarity	0.569	NPC475289
Remote Similarity	0.5683	NPC264580
Remote Similarity	0.5659	NPC239854
Remote Similarity	0.5652	NPC313673
Remote Similarity	0.5625	NPC232798
Remote Similarity	0.562	NPC473031
Remote Similarity	0.561	NPC74936
Remote Similarity	0.561	NPC159178
Remote Similarity	0.561	NPC121872
Remote Similarity	0.561	NPC78041
Remote Similarity	0.561	NPC209764
Remote Similarity	0.561	NPC141139
Remote Similarity	0.561	NPC471307

Drug Structure

NPD6105 OpenBabel08211708292D 31 32 0 0 0 0 0 0 0 0999 V2000 6.1077 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3364 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 -0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -2.0303 0.0000 C 0 0 0 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 -4.1808 -1.8364 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 -1.5827 -0.3364 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 -5.0468 -2.3364 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 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 1.2330 -1.3612 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 0.9013 1.8841 0.0000 H 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 18 28 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012765
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.20
ALogP	-1.634
MLogP	3.55
XLogP	9.106
HDA	3
HBD	2
Rotatable Bonds	18
TPSA	64.42
RO5 Violation	2