NPASS drugs

Drug Information

Drug ID:	NPD6748
Drug Name:	AJ-3941
Molecular Formula:	C27H27FN2O
Canonical SMILES:	Fc1ccc2c(c1)OCc1c(C2N2CCN(CC2)C/C=C/c2ccccc2)cccc1
Standard InCHI:	InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2/b9-6+
Standard InCHIKey:	JMNBNUMMQJHTOK-RMKNXTFCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6748

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	266
0.1-0.2	1320
0.2-0.3	6056
0.3-0.4	6574
0.4-0.5	5764
0.5-0.6	9622
0.6-0.7	988
0.7-0.8	300
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	0.7895	NPC106295
Intermediate Similarity	0.7895	NPC476144
Intermediate Similarity	0.7895	NPC210437
Intermediate Similarity	0.7895	NPC16107
Intermediate Similarity	0.7895	NPC51957
Intermediate Similarity	0.7852	NPC470925
Intermediate Similarity	0.7843	NPC7467
Intermediate Similarity	0.7834	NPC247639
Intermediate Similarity	0.7834	NPC25084
Intermediate Similarity	0.7785	NPC314682

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Drug Structure

NPD6748 OpenBabel08211710072D 31 35 0 0 1 0 0 0 0 0999 V2000 9.9414 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.6623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8782 -3.2661 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.1623 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011246
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.21
ALogP	0.839
MLogP	3.99
XLogP	8.016
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	15.71
RO5 Violation	1