NPASS drugs

Drug Information

Drug ID:	NPD3825
Drug Name:	Idalopirdine
Molecular Formula:	C20H19F5N2O
Canonical SMILES:	Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(c1)OCC(C(F)F)(F)F
Standard InCHI:	"InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2"
Standard InCHIKey:	YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3825

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	159523
0.1-0.2	50365
0.2-0.3	1684
0.3-0.4	155
0.4-0.5	12
0.5-0.6	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5286	NPC141926

Drug Structure

NPD3825 OpenBabel08211704332D 30 32 0 0 0 0 0 0 0 0999 V2000 -5.2509 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 -3.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -2.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6621 -3.3761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -4.5350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -3.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -2.5318 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.0339 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 -3.6547 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001976
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21071390
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.14
ALogP	0.8706
MLogP	2.78
XLogP	5.48
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	37.05
RO5 Violation	1