NPASS drugs

Drug Information

Drug ID:	NPD3969
Drug Name:
Molecular Formula:	C20H22N8O6S2
Canonical SMILES:	O=N/C(=c/1[nH]sc(=N)[nH]1)/C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)[C@H]1CNCC1)O
Standard InCHI:	InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,26H,1-4,6-7H2,(H2,21,24)(H,23,29)(H,32,33)/b8-5+,14-11-/t10-,12-,18-/m1/s1
Standard InCHIKey:	LXLDMYXULSBRCX-HZEONMFJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3969

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	139
0.1-0.2	10880
0.2-0.3	16695
0.3-0.4	2775
0.4-0.5	384
0.5-0.6	17
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	0.594	NPC144780
Remote Similarity	0.5909	NPC476158
Remote Similarity	0.5903	NPC288109

Drug Structure

NPD3969 OpenBabel08211704332D 42 46 0 0 1 0 0 0 0 0999 V2000 -7.7104 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 -1.2024 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 -7.5413 0.6341 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 -4.4641 0.0000 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 -7.0413 -0.2319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5176 -2.9319 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 -0.7765 -3.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 0.4067 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 -1.6577 -5.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -5.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5194 0.4262 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 -1.7100 -4.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -4.6749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -0.3364 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 1.1554 -3.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5856 1.3849 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 -2.1907 -2.4836 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 -0.6918 -5.5136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -5.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2626 1.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -3.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -4.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 22 1 0 0 0 0 4 27 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 1 1 6 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 1 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 24 1 0 0 0 0 14 26 1 0 0 0 0 15 23 2 3 0 0 0 15 29 1 0 0 0 0 16 27 1 0 0 0 0 16 30 2 0 0 0 0 17 28 1 0 0 0 0 17 31 2 0 0 0 0 18 28 1 0 0 0 0 18 35 1 1 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 25 34 2 0 0 0 0 26 36 1 0 0 0 0 26 40 1 0 0 0 0 29 41 1 0 0 0 0 33 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000744
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918430
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.11
ALogP	-1.1655
MLogP	1.9
XLogP	0.848
HDA	12
HBD	6
Rotatable Bonds	8
TPSA	250.48
RO5 Violation	2