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 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	458
0.1-0.2	3128
0.2-0.3	9609
0.3-0.4	5877
0.4-0.5	8464
0.5-0.6	1904
0.6-0.7	1067
0.7-0.8	356
0.8-0.85	22
0.85-0.9	5
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	0.8901	NPC76748
High Similarity	0.8852	NPC92111
High Similarity	0.8846	NPC296527
High Similarity	0.8757	NPC307963
High Similarity	0.8564	NPC251090
Intermediate Similarity	0.8482	NPC176538
Intermediate Similarity	0.8342	NPC266931
Intermediate Similarity	0.8333	NPC208284
Intermediate Similarity	0.8308	NPC285558
Intermediate Similarity	0.8307	NPC99666

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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