NPASS drugs

Drug Information

Drug ID:	NPD909
Drug Name:
Molecular Formula:	C12H5N7O12
Canonical SMILES:	O=N(=O)c1cc(cc(c1Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
Standard InCHI:	InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
Standard InCHIKey:	CBCIHIVRDWLAME-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD909

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	1072
0.1-0.2	11548
0.2-0.3	12531
0.3-0.4	4229
0.4-0.5	1372
0.5-0.6	121
0.6-0.7	15
0.7-0.8	1
0.8-0.85	1
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	0.8257	NPC313362
Intermediate Similarity	0.7238	NPC229477
Remote Similarity	0.6496	NPC317642
Remote Similarity	0.6441	NPC316435
Remote Similarity	0.6422	NPC134825
Remote Similarity	0.6303	NPC323726
Remote Similarity	0.6286	NPC301874
Remote Similarity	0.6241	NPC475707
Remote Similarity	0.623	NPC328877
Remote Similarity	0.616	NPC302790
Remote Similarity	0.608	NPC79618
Remote Similarity	0.608	NPC434
Remote Similarity	0.6077	NPC143156
Remote Similarity	0.6077	NPC218710
Remote Similarity	0.6066	NPC291610
Remote Similarity	0.6058	NPC271732
Remote Similarity	0.6014	NPC469949
Remote Similarity	0.5913	NPC262295
Remote Similarity	0.5887	NPC474430
Remote Similarity	0.5812	NPC173991
Remote Similarity	0.5772	NPC75496
Remote Similarity	0.5763	NPC191444
Remote Similarity	0.5741	NPC66775
Remote Similarity	0.5726	NPC326792
Remote Similarity	0.5703	NPC20322
Remote Similarity	0.5693	NPC475915
Remote Similarity	0.5682	NPC296163
Remote Similarity	0.5678	NPC176858
Remote Similarity	0.5672	NPC125416
Remote Similarity	0.5664	NPC307456
Remote Similarity	0.5662	NPC321869
Remote Similarity	0.5642	NPC111492
Remote Similarity	0.563	NPC313449
Remote Similarity	0.562	NPC476483

Drug Structure

NPD909 OpenBabel08201723412D 32 33 0 0 0 0 0 0 0 0999 V2000 -4.7631 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 18 29 2 0 0 0 0 19 30 2 0 0 0 0 19 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014624
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	8576
ChEBI
CAS Number

Drug Properties

Molecular Weight	439.00
ALogP	3.5402
MLogP	0.69
XLogP	7.242
HDA	1
HBD	1
Rotatable Bonds	14
TPSA	270.87
RO5 Violation	1