NPASS drugs

Drug Information

Drug ID:	NPD764
Drug Name:	Melarsoprol
Molecular Formula:	C12H15AsN6OS2
Canonical SMILES:	OCC1CS[As](S1)c1ccc(cc1)Nc1nc(=N)[nH]c(=N)[nH]1
Standard InCHI:	InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
Standard InCHIKey:	JCYZMTMYPZHVBF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD764

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	141
0.1-0.2	6819
0.2-0.3	15301
0.3-0.4	6144
0.4-0.5	2149
0.5-0.6	316
0.6-0.7	18
0.7-0.8	2
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	0.7265	NPC317642
Intermediate Similarity	0.7167	NPC474430
Remote Similarity	0.6875	NPC314141
Remote Similarity	0.6591	NPC125416
Remote Similarity	0.6522	NPC229477
Remote Similarity	0.6496	NPC328683
Remote Similarity	0.6496	NPC283130
Remote Similarity	0.6348	NPC15839
Remote Similarity	0.6348	NPC134825
Remote Similarity	0.6316	NPC307456
Remote Similarity	0.625	NPC476685
Remote Similarity	0.625	NPC476689
Remote Similarity	0.625	NPC476687
Remote Similarity	0.6225	NPC42483
Remote Similarity	0.6224	NPC226662
Remote Similarity	0.6116	NPC92689
Remote Similarity	0.6107	NPC164802
Remote Similarity	0.6076	NPC120070
Remote Similarity	0.6047	NPC328877
Remote Similarity	0.6029	NPC288232
Remote Similarity	0.5982	NPC66775
Remote Similarity	0.5968	NPC476483
Remote Similarity	0.5933	NPC216159
Remote Similarity	0.5929	NPC301874
Remote Similarity	0.5928	NPC314557
Remote Similarity	0.5858	NPC315715
Remote Similarity	0.5856	NPC271732
Remote Similarity	0.5854	NPC78154
Remote Similarity	0.5814	NPC326792
Remote Similarity	0.5794	NPC108339
Remote Similarity	0.5789	NPC125746
Remote Similarity	0.5772	NPC315403
Remote Similarity	0.5758	NPC313362
Remote Similarity	0.5753	NPC75999
Remote Similarity	0.5753	NPC145754
Remote Similarity	0.575	NPC469975
Remote Similarity	0.5746	NPC302790
Remote Similarity	0.5736	NPC75496
Remote Similarity	0.5725	NPC205652
Remote Similarity	0.5714	NPC2823
Remote Similarity	0.5691	NPC297532
Remote Similarity	0.5669	NPC470824
Remote Similarity	0.566	NPC114209
Remote Similarity	0.5645	NPC107135
Remote Similarity	0.5636	NPC68650
Remote Similarity	0.5633	NPC324445
Remote Similarity	0.5625	NPC471319
Remote Similarity	0.5625	NPC471320
Remote Similarity	0.5625	NPC318086
Remote Similarity	0.5613	NPC470301
Remote Similarity	0.561	NPC43655

Drug Structure

NPD764 OpenBabel08201723412D 28 30 0 0 1 0 0 0 0 0999 V2000 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 As 0 0 3 0 0 0 0 0 0 0 0 0 7.8417 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 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 8.7078 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC013016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10311
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.00
ALogP	0.1729
MLogP	1.68
XLogP	2.965
HDA	7
HBD	6
Rotatable Bonds	5
TPSA	166.98
RO5 Violation	1