NPASS drugs

Drug Information

Drug ID:	NPD5884
Drug Name:
Molecular Formula:	C24H25FN4O4
Canonical SMILES:	Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)C1OCC(CO1)(C)C(=O)N1CCOCC1
Standard InCHI:	InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
Standard InCHIKey:	YEQUJOKCSZTBFS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5884

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	410
0.1-0.2	4247
0.2-0.3	17395
0.3-0.4	5130
0.4-0.5	1589
0.5-0.6	1519
0.6-0.7	585
0.7-0.8	15
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7376	NPC317054
Intermediate Similarity	0.7349	NPC469308
Intermediate Similarity	0.7309	NPC470731
Intermediate Similarity	0.7236	NPC470203
Intermediate Similarity	0.7186	NPC470204
Intermediate Similarity	0.7155	NPC69843
Intermediate Similarity	0.7087	NPC64216
Intermediate Similarity	0.708	NPC470732
Intermediate Similarity	0.7067	NPC16659
Intermediate Similarity	0.7067	NPC54744

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Drug Structure

NPD5884 OpenBabel08211708292D 34 38 0 0 1 0 0 0 0 0999 V2000 -2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 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 3.8479 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.3660 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 0.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2749 1.9851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 -3.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 16 2 0 0 0 0 3 5 2 0 0 0 0 3 16 1 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 26 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 31 1 0 0 0 0 14 24 1 0 0 0 0 14 32 1 0 0 0 0 15 24 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000284
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9828952
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.19
ALogP	-0.5638
MLogP	3.11
XLogP	1.988
HDA	8
HBD	1
Rotatable Bonds	7
TPSA	89.57
RO5 Violation	0