NPASS drugs

Drug Information

Drug ID:	NPD5473
Drug Name:	NPC-18166
Molecular Formula:	C23H22F2N2O
Canonical SMILES:	Fc1ccc(cc1)C(=O)CCCN1CC2CCC1c1c2[nH]c2c1cc(F)cc2
Standard InCHI:	InChI=1S/C23H22F2N2O/c24-16-6-3-14(4-7-16)21(28)2-1-11-27-13-15-5-10-20(27)22-18-12-17(25)8-9-19(18)26-23(15)22/h3-4,6-9,12,15,20,26H,1-2,5,10-11,13H2
Standard InCHIKey:	VNWQIGLGFPUCOI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5473

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	437
0.1-0.2	2481
0.2-0.3	11007
0.3-0.4	12117
0.4-0.5	2114
0.5-0.6	1369
0.6-0.7	1024
0.7-0.8	328
0.8-0.85	11
0.85-0.9	2
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
High Similarity	0.8503	NPC271797
High Similarity	0.8503	NPC21174
Intermediate Similarity	0.84	NPC470205
Intermediate Similarity	0.8258	NPC141612
Intermediate Similarity	0.8258	NPC135601
Intermediate Similarity	0.8258	NPC17273
Intermediate Similarity	0.8249	NPC21429
Intermediate Similarity	0.8202	NPC133003
Intermediate Similarity	0.8155	NPC76982
Intermediate Similarity	0.8103	NPC252572

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Drug Structure

NPD5473 OpenBabel08211708292D 29 33 0 0 1 0 0 0 0 0999 V2000 2.5689 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 1.4368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9189 -0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 2.3950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3088 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 -0.5705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -1.9356 0.0000 F 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 0.8290 1.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 2.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 14 2 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011453
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.17
ALogP	-0.3305
MLogP	3.44
XLogP	4.614
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	36.1
RO5 Violation	0