NPASS drugs

Drug Information

Drug ID:	NPD2065
Drug Name:	E-1101
Molecular Formula:	C16H18N6O7S2
Canonical SMILES:	O/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N(C)C)O
Standard InCHI:	"InChI=1S/C16H18N6O7S2/c1-21(2)16(27)29-3-6-4-30-13-9(12(24)22(13)10(6)14(25)26)19-11(23)8(20-28)7-5-31-15(17)18-7/h5,9,13,28H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-8-/t9-,13-/m1/s1"
Standard InCHIKey:	YVTOGZOMDXRYTD-DQBBSJBJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2065

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	92822
0.1-0.2	118531
0.2-0.3	350
0.3-0.4	22
0.4-0.5	10
0.5-0.6	3
0.6-0.7	1
0.7-0.8	1
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
Intermediate Similarity	0.75	NPC478434
Remote Similarity	0.6145	NPC483027
Remote Similarity	0.5354	NPC486882
Remote Similarity	0.5312	NPC485036
Remote Similarity	0.5059	NPC487959

Drug Structure

NPD2065 OpenBabel08211701392D 36 38 0 0 1 0 0 0 0 0999 V2000 -4.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 2.0000 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 -2.7321 -1.0000 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 -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 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 -5.3301 0.5000 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 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 -5.3301 1.5000 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 1.9319 -0.4824 0.0000 O 0 0 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 -6.1962 -0.0000 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 -4.4641 -0.0000 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 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 2.8978 -0.2235 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 4.5708 -0.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 5 7 2 0 0 0 0 5 31 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 20 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 1 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 19 2 3 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 12 24 2 0 0 0 0 13 22 1 0 0 0 0 13 30 1 1 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 27 2 0 0 0 0 16 29 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 28 1 0 0 0 0 23 34 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016313
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.07
ALogP	-0.5108
MLogP	1.57
XLogP	0.406
HDA	11
HBD	5
Rotatable Bonds	13
TPSA	238.81
RO5 Violation	1