NPASS drugs

Drug Information

Drug ID:	NPD9579
Drug Name:
Molecular Formula:	C9H12N2O5S
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc(n1)C(=N)O
Standard InCHI:	InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
Standard InCHIKey:	FVRDYQYEVDDKCR-DBRKOABJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9579

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	160
0.1-0.2	11403
0.2-0.3	16055
0.3-0.4	2890
0.4-0.5	266
0.5-0.6	92
0.6-0.7	19
0.7-0.8	5
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	0.7313	NPC89592
Intermediate Similarity	0.7176	NPC135558
Intermediate Similarity	0.7154	NPC214375
Intermediate Similarity	0.7143	NPC267605
Intermediate Similarity	0.7143	NPC51692
Remote Similarity	0.6978	NPC74917
Remote Similarity	0.6929	NPC120917
Remote Similarity	0.6774	NPC56058
Remote Similarity	0.6774	NPC522
Remote Similarity	0.6689	NPC475390
Remote Similarity	0.6507	NPC103268
Remote Similarity	0.6358	NPC97078
Remote Similarity	0.6358	NPC470146
Remote Similarity	0.6358	NPC101980
Remote Similarity	0.6352	NPC210424
Remote Similarity	0.6316	NPC319751
Remote Similarity	0.6289	NPC216720
Remote Similarity	0.6234	NPC473398
Remote Similarity	0.6228	NPC132662
Remote Similarity	0.6205	NPC473704
Remote Similarity	0.6194	NPC119481
Remote Similarity	0.6145	NPC134480
Remote Similarity	0.6076	NPC50274
Remote Similarity	0.6024	NPC164006
Remote Similarity	0.5988	NPC237219
Remote Similarity	0.5939	NPC475554
Remote Similarity	0.5868	NPC24990
Remote Similarity	0.5848	NPC161242
Remote Similarity	0.5806	NPC469801
Remote Similarity	0.5774	NPC34319
Remote Similarity	0.5756	NPC475534
Remote Similarity	0.5756	NPC476080
Remote Similarity	0.569	NPC229160
Remote Similarity	0.569	NPC25316
Remote Similarity	0.569	NPC263485
Remote Similarity	0.5647	NPC476103
Remote Similarity	0.5636	NPC127775
Remote Similarity	0.5632	NPC475330
Remote Similarity	0.5602	NPC231110
Remote Similarity	0.56	NPC174652

Drug Structure

NPD9579 OpenBabel08211713452D 22 23 0 0 1 0 0 0 0 0999 V2000 4.2440 1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 3.3305 0.6303 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 2.1280 -0.4523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3272 2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 3.1723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -1.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 1.1303 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 -1.6874 3.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -0.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 1 1 6 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 1 0 0 0 6 7 1 0 0 0 0 6 14 1 1 0 0 0 7 9 1 6 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001433
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	457954
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.05
ALogP	-1.216
MLogP	1.57
XLogP	-0.693
HDA	7
HBD	5
Rotatable Bonds	7
TPSA	155.13
RO5 Violation	0