NPASS drugs

Drug Information

Drug ID:	NPD5896
Drug Name:
Molecular Formula:	C24H26FN3O2
Canonical SMILES:	COc1ccc2c(c1)c(ccc2)N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)
Standard InCHIKey:	IFMQODYDAUKKEN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5896

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	293
0.1-0.2	1513
0.2-0.3	7018
0.3-0.4	5261
0.4-0.5	6504
0.5-0.6	8974
0.6-0.7	1249
0.7-0.8	77
0.8-0.85	1
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	0.8105	NPC5374
Intermediate Similarity	0.7958	NPC71124
Intermediate Similarity	0.7908	NPC308943
Intermediate Similarity	0.7908	NPC222561
Intermediate Similarity	0.7842	NPC254957
Intermediate Similarity	0.7797	NPC93653
Intermediate Similarity	0.7755	NPC207971
Intermediate Similarity	0.7742	NPC314659
Intermediate Similarity	0.7716	NPC268077
Intermediate Similarity	0.7688	NPC197335

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Drug Structure

NPD5896 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 19 2 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015804
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131906
ChEBI
CAS Number

Drug Properties

Molecular Weight	407.20
ALogP	-0.1109
MLogP	3.44
XLogP	4.409
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	44.81
RO5 Violation	0