NPASS drugs

Drug Information

Drug ID:	NPD7997
Drug Name:
Molecular Formula:	C36H35F3N2O4
Canonical SMILES:	COC(c1cccc(c1)C(F)(F)F)CNCCOC(=O)c1ccc(cc1)CCN=C(CC1c2ccccc2c2c1cccc2)O
Standard InCHI:	InChI=1S/C36H35F3N2O4/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42)
Standard InCHIKey:	ASWYZRRXMGAWGN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7997

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	126
0.1-0.2	786
0.2-0.3	1826
0.3-0.4	5205
0.4-0.5	11933
0.5-0.6	9902
0.6-0.7	1095
0.7-0.8	17
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	0.7824	NPC476750
Intermediate Similarity	0.7701	NPC476749
Intermediate Similarity	0.7375	NPC246913
Intermediate Similarity	0.7294	NPC470274
Intermediate Similarity	0.7283	NPC93343
Intermediate Similarity	0.7246	NPC473922
Intermediate Similarity	0.7134	NPC203486
Intermediate Similarity	0.7091	NPC478140
Intermediate Similarity	0.7062	NPC73644
Intermediate Similarity	0.703	NPC126516

Showing 1 to 10 of 200 entries

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Drug Structure

NPD7997 OpenBabel08211712032D 47 51 0 0 1 0 0 0 0 0999 V2000 1.1318 7.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -5.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 -9.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -9.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 6.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 5.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 7.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -4.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -8.1035 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 0.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 7.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 4.8045 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 6.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 7.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -6.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -7.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -5.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -7.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -6.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 5.7990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -1.2953 8.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 9.7727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 8.8591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 9.5514 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 6.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 4.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 26 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 15 1 0 0 0 0 13 24 2 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 23 33 1 0 0 0 0 23 40 1 0 0 0 0 25 35 1 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 33 44 1 0 0 0 0 34 41 2 3 0 0 0 34 42 1 0 0 0 0 35 43 2 0 0 0 0 35 45 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 40 46 1 0 0 0 0 42 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008159
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3074609
ChEBI
CAS Number

Drug Properties

Molecular Weight	616.25
ALogP	0.3845
MLogP	4.43
XLogP	12.114
HDA	6
HBD	2
Rotatable Bonds	20
TPSA	80.15
RO5 Violation	2