NPASS drugs

Drug Information

Drug ID:	NPD6242
Drug Name:	BIMG80
Molecular Formula:	C25H27FN2O2
Canonical SMILES:	COc1ccc2c(c1)c(c[nH]2)CC1=CCCN(C1)CCCC(=O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C25H27FN2O2/c1-30-22-10-11-24-23(15-22)20(16-27-24)14-18-4-2-12-28(17-18)13-3-5-25(29)19-6-8-21(26)9-7-19/h4,6-11,15-16,27H,2-3,5,12-14,17H2,1H3
Standard InCHIKey:	CIPFPNCFILKTBF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6242

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	2301
0.2-0.3	9635
0.3-0.4	3111
0.4-0.5	11499
0.5-0.6	1989
0.6-0.7	1362
0.7-0.8	531
0.8-0.85	37
0.85-0.9	4
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	0.8667	NPC92111
High Similarity	0.8615	NPC76748
High Similarity	0.8579	NPC307963
High Similarity	0.8564	NPC296527
Intermediate Similarity	0.8419	NPC157931
Intermediate Similarity	0.8406	NPC471304
Intermediate Similarity	0.839	NPC45190
Intermediate Similarity	0.839	NPC300156
Intermediate Similarity	0.8349	NPC74360
Intermediate Similarity	0.8326	NPC101350

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Drug Structure

NPD6242 OpenBabel08211709092D 31 34 0 0 0 0 0 0 0 0999 V2000 4.6036 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.1590 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 -1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1603 2.5388 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 -2.0981 3.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 5.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013117
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.21
ALogP	-0.0211
MLogP	3.66
XLogP	3.801
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	45.33
RO5 Violation	0