NPASS drugs

Drug Information

Drug ID:	NPD886
Drug Name:
Molecular Formula:	C12H22AsN3O6S
Canonical SMILES:	C[As](SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C
Standard InCHI:	"InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1"
Standard InCHIKey:	JGDXFQORBMPJGR-YUMQZZPRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD886

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	154638
0.1-0.2	55747
0.2-0.3	1136
0.3-0.4	173
0.4-0.5	30
0.5-0.6	6
0.6-0.7	4
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.76	NPC250563
Intermediate Similarity	0.7447	NPC126779
Intermediate Similarity	0.7447	NPC168718
Intermediate Similarity	0.7347	NPC319046
Remote Similarity	0.6809	NPC38183
Remote Similarity	0.6327	NPC174304
Remote Similarity	0.6327	NPC325597
Remote Similarity	0.6066	NPC108908
Remote Similarity	0.5909	NPC235493
Remote Similarity	0.5682	NPC256995
Remote Similarity	0.566	NPC129497
Remote Similarity	0.5263	NPC72401
Remote Similarity	0.5263	NPC325339
Remote Similarity	0.5179	NPC587653

Drug Structure

NPD886 OpenBabel08201723412D 29 28 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 23 1 0 0 0 0 7 3 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 6 1 6 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 16 2 3 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 15 2 3 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 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 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002265
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11683005
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.04
ALogP	-1.3551
MLogP	1.57
XLogP	-3.086
HDA	9
HBD	5
Rotatable Bonds	18
TPSA	191.1
RO5 Violation	1