NPASS drugs

Drug Information

Drug ID:	NPD2722
Drug Name:	ONO-7746
Molecular Formula:	C18H12Cl2N2O4S2
Canonical SMILES:	O=C(c1ccc(s1)C(=O)O)N/N=C(/c1csc(c1O)c1ccc(c(c1)Cl)Cl)C
Standard InCHI:	InChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8+
Standard InCHIKey:	JYODIYJKYDDIDN-ODCIPOBUSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2722

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	241
0.1-0.2	2293
0.2-0.3	9102
0.3-0.4	5892
0.4-0.5	13016
0.5-0.6	346
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 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	0.5745	NPC48909
Remote Similarity	0.5729	NPC181527
Remote Similarity	0.5728	NPC145990
Remote Similarity	0.57	NPC315388
Remote Similarity	0.5676	NPC475082
Remote Similarity	0.5672	NPC85059
Remote Similarity	0.5622	NPC238242
Remote Similarity	0.5606	NPC259678

Drug Structure

NPD2722 OpenBabel08211702552D 31 33 0 0 0 0 0 0 0 0999 V2000 3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 1.7807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9049 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 0.7398 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 6.1254 0.3331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 2.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 2.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -1.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 21 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000287
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.96
ALogP	1.2392
MLogP	2.34
XLogP	4.046
HDA	5
HBD	3
Rotatable Bonds	11
TPSA	155.47
RO5 Violation	0