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 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	106285
0.1-0.2	105342
0.2-0.3	99
0.3-0.4	7
0.4-0.5	5
0.5-0.6	1
0.6-0.7	1
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	0.6778	NPC483027
Remote Similarity	0.5152	NPC478434

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