NPASS drugs

Drug Information

Drug ID:	NPD4933
Drug Name:
Molecular Formula:	C22H22ClN5O2S
Canonical SMILES:	O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Standard InCHI:	InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
Standard InCHIKey:	JGPJQFOROWSRRS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4933

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	472
0.1-0.2	5726
0.2-0.3	18130
0.3-0.4	3302
0.4-0.5	2738
0.5-0.6	519
0.6-0.7	3
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	0.6109	NPC47596
Remote Similarity	0.6073	NPC315822
Remote Similarity	0.6066	NPC253987
Remote Similarity	0.5938	NPC471609
Remote Similarity	0.5888	NPC477887
Remote Similarity	0.5887	NPC19170
Remote Similarity	0.5872	NPC469308
Remote Similarity	0.5872	NPC475920
Remote Similarity	0.587	NPC165538
Remote Similarity	0.5867	NPC161143
Remote Similarity	0.5859	NPC471614
Remote Similarity	0.582	NPC470732
Remote Similarity	0.5819	NPC294693
Remote Similarity	0.5819	NPC106235
Remote Similarity	0.5819	NPC239660
Remote Similarity	0.5817	NPC297862
Remote Similarity	0.5811	NPC317054
Remote Similarity	0.5783	NPC122427
Remote Similarity	0.5766	NPC161861
Remote Similarity	0.5755	NPC470731
Remote Similarity	0.5747	NPC116961
Remote Similarity	0.5734	NPC194881
Remote Similarity	0.572	NPC40455
Remote Similarity	0.5714	NPC329961
Remote Similarity	0.5708	NPC321617
Remote Similarity	0.5702	NPC21429
Remote Similarity	0.568	NPC327095
Remote Similarity	0.568	NPC312942
Remote Similarity	0.5677	NPC96016
Remote Similarity	0.5677	NPC476341
Remote Similarity	0.5676	NPC91895
Remote Similarity	0.5673	NPC54744
Remote Similarity	0.5664	NPC63279
Remote Similarity	0.5657	NPC476817
Remote Similarity	0.5652	NPC141612
Remote Similarity	0.5652	NPC17273
Remote Similarity	0.5652	NPC135601
Remote Similarity	0.5642	NPC297642
Remote Similarity	0.5639	NPC91179
Remote Similarity	0.5633	NPC472119
Remote Similarity	0.5625	NPC143325
Remote Similarity	0.5619	NPC14325
Remote Similarity	0.5619	NPC234987
Remote Similarity	0.5619	NPC28848
Remote Similarity	0.5609	NPC49051
Remote Similarity	0.5605	NPC79386

Drug Structure

NPD4933 OpenBabel08211706322D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.5460 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -6.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -4.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -5.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -3.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -3.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -3.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 -2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 -3.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -1.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -3.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 -4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -3.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -4.7067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 0.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 -3.4280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -1.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -4.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 -2.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -2.4334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 20 27 1 0 0 0 0 20 29 2 0 0 0 0 21 24 2 0 0 0 0 22 28 1 0 0 0 0 22 31 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000014; DIB010876; DNC001512
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65889
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.12
ALogP	0.6291
MLogP	2.89
XLogP	3.464
HDA	7
HBD	0
Rotatable Bonds	7
TPSA	100.33
RO5 Violation	0