NPASS drugs

Drug Information

Drug ID:	NPD4846
Drug Name:	Funapide
Molecular Formula:	C22H14F3NO5
Canonical SMILES:	O=C1N(Cc2ccc(o2)C(F)(F)F)c2c([C@@]31COc1c3cc3OCOc3c1)cccc2
Standard InCHI:	InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1
Standard InCHIKey:	NEBUOXBYNAHKFV-NRFANRHFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4846

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	421
0.1-0.2	1909
0.2-0.3	6385
0.3-0.4	6472
0.4-0.5	5312
0.5-0.6	8796
0.6-0.7	1516
0.7-0.8	79
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	0.7876	NPC118154
Intermediate Similarity	0.7876	NPC157983
Intermediate Similarity	0.7788	NPC195120
Intermediate Similarity	0.7722	NPC304837
Intermediate Similarity	0.7722	NPC476258
Intermediate Similarity	0.7709	NPC87560
Intermediate Similarity	0.7682	NPC207971
Intermediate Similarity	0.7657	NPC113455
Intermediate Similarity	0.7647	NPC268077
Intermediate Similarity	0.758	NPC5374

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Drug Structure

NPD4846 OpenBabel08211706322D 31 36 0 0 1 0 0 0 0 0999 V2000 2.6831 1.3090 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 1.8171 1.8090 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 -1.6939 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 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 1.9271 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 -0.9511 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -0.9898 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 -0.0000 1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8099 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -0.6876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -1.4966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 0.4114 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 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 O 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 4 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 19 2 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 10 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	429.08
ALogP	-0.4942
MLogP	2.89
XLogP	4.393
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	61.14
RO5 Violation	0