NPASS drugs

Drug Information

Drug ID:	NPD7104
Drug Name:
Molecular Formula:	C28H37N3O3S3
Canonical SMILES:	OC(=Nc1ncc(s1)SCCN1CCCC1)[C@@]1(C[C@H]1C1CCCCC1)c1ccc(cc1)S(=O)(=O)C1CC1
Standard InCHI:	InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1
Standard InCHIKey:	QIIVJLHCZUTGSD-CUBQBAPOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7104

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	343
0.1-0.2	2007
0.2-0.3	11873
0.3-0.4	13499
0.4-0.5	2944
0.5-0.6	217
0.6-0.7	7
0.7-0.8	0
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
Remote Similarity	0.6517	NPC106235
Remote Similarity	0.6517	NPC239660
Remote Similarity	0.6513	NPC161143
Remote Similarity	0.6346	NPC75498
Remote Similarity	0.6283	NPC475920
Remote Similarity	0.6085	NPC257511
Remote Similarity	0.6051	NPC476103
Remote Similarity	0.598	NPC161242
Remote Similarity	0.592	NPC263485
Remote Similarity	0.592	NPC229160
Remote Similarity	0.592	NPC25316
Remote Similarity	0.5918	NPC24990
Remote Similarity	0.59	NPC476080
Remote Similarity	0.59	NPC475534
Remote Similarity	0.5882	NPC49051
Remote Similarity	0.5882	NPC96016
Remote Similarity	0.5871	NPC475330
Remote Similarity	0.5842	NPC174652
Remote Similarity	0.5764	NPC164228
Remote Similarity	0.5743	NPC248454
Remote Similarity	0.5694	NPC329961
Remote Similarity	0.5694	NPC122427
Remote Similarity	0.5676	NPC110602
Remote Similarity	0.5676	NPC75726
Remote Similarity	0.5676	NPC31385
Remote Similarity	0.5631	NPC163055
Remote Similarity	0.5607	NPC39092

Drug Structure

NPD7104 OpenBabel08211711362D 38 43 0 0 1 0 0 0 0 0999 V2000 3.8637 3.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 2.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2252 3.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 4.7071 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 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7009 3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6150 4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 4.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 4.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 4.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2191 4.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 4.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0474 3.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 4.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6730 4.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 2.8775 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1209 5.0467 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 5.0902 0.0000 S 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 -2.3026 2.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 2 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 31 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 22 37 1 0 0 0 0 23 37 1 0 0 0 0 24 28 1 1 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 30 2 3 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 28 26 1 6 0 0 0 32 38 1 0 0 0 0 33 37 2 0 0 0 0 34 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009065
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46832368
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.20
ALogP	-1.2102
MLogP	3.55
XLogP	6.066
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	144.78
RO5 Violation	1