NPASS drugs

Drug Information

Drug ID:	NPD2537
Drug Name:
Molecular Formula:	C17H21FN4
Canonical SMILES:	Fc1ccc(cc1)C1=CCN(CC1)CCCCn1cncn1
Standard InCHI:	InChI=1S/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2
Standard InCHIKey:	SBVRDBPUULCCRA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2537

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	563
0.1-0.2	5869
0.2-0.3	12698
0.3-0.4	9732
0.4-0.5	1835
0.5-0.6	185
0.6-0.7	7
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.808	NPC52764
Remote Similarity	0.6447	NPC469975
Remote Similarity	0.6198	NPC322040
Remote Similarity	0.6179	NPC472258
Remote Similarity	0.614	NPC231986
Remote Similarity	0.6077	NPC164802
Remote Similarity	0.6016	NPC108339
Remote Similarity	0.6016	NPC469974
Remote Similarity	0.5968	NPC471319
Remote Similarity	0.5968	NPC471320
Remote Similarity	0.5935	NPC7067
Remote Similarity	0.5766	NPC288232
Remote Similarity	0.5725	NPC143516
Remote Similarity	0.5714	NPC169016
Remote Similarity	0.5702	NPC271642
Remote Similarity	0.5682	NPC474973
Remote Similarity	0.5682	NPC474804
Remote Similarity	0.5682	NPC130898
Remote Similarity	0.5645	NPC470926
Remote Similarity	0.563	NPC104070
Remote Similarity	0.5614	NPC98976

Drug Structure

NPD2537 OpenBabel08211702172D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5981 0.5000 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -4.3301 1.5000 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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 15 2 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000789
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918385
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.18
ALogP	0.5043
MLogP	2.78
XLogP	2.982
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	33.95
RO5 Violation	0