NPASS drugs

Drug Information

Drug ID:	NPD3877
Drug Name:
Molecular Formula:	C20H20N6O7S4
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(c(s1)CC(=O)[O-])C)[O-]
Standard InCHI:	InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/p-2/b25-12-/t13-,17-/m1/s1
Standard InCHIKey:	XDZKBRJLTGRPSS-BGZQYGJUSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3877

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	184
0.1-0.2	7994
0.2-0.3	18108
0.3-0.4	3514
0.4-0.5	1003
0.5-0.6	79
0.6-0.7	8
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	0.6374	NPC150950
Remote Similarity	0.6374	NPC125076
Remote Similarity	0.6374	NPC189436
Remote Similarity	0.6286	NPC329165
Remote Similarity	0.625	NPC317197
Remote Similarity	0.625	NPC320833
Remote Similarity	0.6136	NPC103268
Remote Similarity	0.6	NPC143325
Remote Similarity	0.5961	NPC122427
Remote Similarity	0.5934	NPC475390
Remote Similarity	0.5902	NPC165538
Remote Similarity	0.589	NPC478030
Remote Similarity	0.5882	NPC329961
Remote Similarity	0.5824	NPC469801
Remote Similarity	0.5764	NPC96016
Remote Similarity	0.5734	NPC477417
Remote Similarity	0.5734	NPC477419
Remote Similarity	0.5714	NPC14877
Remote Similarity	0.5714	NPC475350
Remote Similarity	0.5714	NPC145178
Remote Similarity	0.5636	NPC251036

Drug Structure

NPD3877 OpenBabel08211704332D 40 43 0 0 1 0 0 0 0 0999 V2000 -5.5519 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 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 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -5.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -4.3659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 36 1 0 0 0 0 6 9 2 0 0 0 0 6 35 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 37 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 25 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 24 2 3 0 0 0 15 29 1 0 0 0 0 16 26 1 0 0 0 0 16 30 2 0 0 0 0 17 26 1 0 0 0 0 17 34 1 1 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 25 33 1 0 0 0 0 32 40 1 0 0 0 0 M CHG 2 28 -1 29 -1 M END $$$$

External Identifiers

TTD	DNAP001461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9852176
ChEBI
CAS Number

Drug Properties

Molecular Weight	582.01
ALogP	-0.5068
MLogP	1.79
XLogP	1.004
HDA	11
HBD	3
Rotatable Bonds	15
TPSA	307.66
RO5 Violation	1