NPASS drugs

Drug Information

Drug ID:	NPD5340
Drug Name:
Molecular Formula:	C22H34N5O8P
Canonical SMILES:	O=C(C(C)(C)C)OCOP(=O)(COC1(CC1)Cn1cnc2c1nc(=N)[nH]c2)OCOC(=O)C(C)(C)C
Standard InCHI:	InChI=1S/C22H34N5O8P/c1-20(2,3)17(28)31-12-34-36(30,35-13-32-18(29)21(4,5)6)14-33-22(7-8-22)10-27-11-25-15-9-24-19(23)26-16(15)27/h9,11H,7-8,10,12-14H2,1-6H3,(H2,23,24,26)
Standard InCHIKey:	JLKJXDOWBVVABZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5340

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	256
0.1-0.2	22614
0.2-0.3	6037
0.3-0.4	1714
0.4-0.5	124
0.5-0.6	134
0.6-0.7	11
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	0.6282	NPC317746
Remote Similarity	0.6242	NPC232408
Remote Similarity	0.6242	NPC64705
Remote Similarity	0.6218	NPC211820
Remote Similarity	0.6218	NPC251233
Remote Similarity	0.6218	NPC318590
Remote Similarity	0.6194	NPC186619
Remote Similarity	0.6178	NPC177169
Remote Similarity	0.6076	NPC89147
Remote Similarity	0.6076	NPC274384
Remote Similarity	0.6042	NPC327579
Remote Similarity	0.5897	NPC30326
Remote Similarity	0.5871	NPC320818
Remote Similarity	0.5839	NPC180493
Remote Similarity	0.5824	NPC14590
Remote Similarity	0.5806	NPC262926
Remote Similarity	0.5793	NPC326694
Remote Similarity	0.5789	NPC323091
Remote Similarity	0.5769	NPC61198
Remote Similarity	0.5734	NPC41958
Remote Similarity	0.566	NPC470139
Remote Similarity	0.5655	NPC174802
Remote Similarity	0.5649	NPC246193
Remote Similarity	0.5643	NPC119133
Remote Similarity	0.5612	NPC59314

Drug Structure

NPD5340 OpenBabel08211706322D 38 40 0 0 0 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 2.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 3.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 3.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 3.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 1.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 2.3729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 0.7656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 4.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 4.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 25 2 0 0 0 0 11 27 1 0 0 0 0 12 31 1 0 0 0 0 12 34 1 0 0 0 0 13 32 1 0 0 0 0 13 35 1 0 0 0 0 14 33 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 29 2 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 22 33 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 30 36 2 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001205
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6480442
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.21
ALogP	1.2351
MLogP	2.34
XLogP	2.089
HDA	13
HBD	2
Rotatable Bonds	21
TPSA	173.23
RO5 Violation	2