NPASS drugs

Drug Information

Drug ID:	NPD223
Drug Name:
Molecular Formula:	C10H12N4O6S
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1[nH]c(=N)nc2O
Standard InCHI:	"InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1"
Standard InCHIKey:	TZYVRXZQAWPIAB-FCLHUMLKSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD223

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	129793
0.1-0.2	80161
0.2-0.3	1679
0.3-0.4	89
0.4-0.5	15
0.5-0.6	3
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5385	NPC319221
Remote Similarity	0.5152	NPC61198
Remote Similarity	0.5152	NPC105915

Drug Structure

NPD223 OpenBabel08201723122D 27 29 0 0 1 0 0 0 0 0999 V2000 4.4498 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 1.8259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9886 0.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1226 0.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 2.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 0.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 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 0.6581 4.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 3.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 1 0 0 0 4 8 1 0 0 0 0 4 17 1 1 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 14 1 6 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 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 18 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000323
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	172984
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.05
ALogP	-1.7239
MLogP	1.35
XLogP	-1.44
HDA	10
HBD	6
Rotatable Bonds	6
TPSA	184
RO5 Violation	1