NPASS drugs

Drug Information

Drug ID:	NPD6238
Drug Name:	SQ-33351
Molecular Formula:	C25H27F3N2O4
Canonical SMILES:	COc1ccc(cc1)[C@@H]1Cc2c(N(C(=O)[C@@H]1OC(=O)C)C[C@@H]1CCCN1)cccc2C(F)(F)F
Standard InCHI:	InChI=1S/C25H27F3N2O4/c1-15(31)34-23-19(16-8-10-18(33-2)11-9-16)13-20-21(25(26,27)28)6-3-7-22(20)30(24(23)32)14-17-5-4-12-29-17/h3,6-11,17,19,23,29H,4-5,12-14H2,1-2H3/t17-,19-,23+/m0/s1
Standard InCHIKey:	LMMFNPFUDYQJEK-WCAVRKLYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6238

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	236
0.1-0.2	1220
0.2-0.3	4976
0.3-0.4	7635
0.4-0.5	10952
0.5-0.6	4761
0.6-0.7	1060
0.7-0.8	50
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	0.7857	NPC243626
Intermediate Similarity	0.7857	NPC230313
Intermediate Similarity	0.772	NPC473007
Intermediate Similarity	0.7667	NPC77777
Intermediate Similarity	0.7653	NPC473008
Intermediate Similarity	0.7653	NPC474059
Intermediate Similarity	0.7576	NPC473004
Intermediate Similarity	0.7562	NPC100863
Intermediate Similarity	0.7536	NPC477160
Intermediate Similarity	0.7488	NPC67904

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Drug Structure

NPD6238 OpenBabel08211709092D 35 38 0 0 1 0 0 0 0 0999 V2000 -0.6774 2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -0.3854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2072 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -0.1679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0151 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 0.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6802 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -3.8549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -3.8549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -2.4888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -0.1922 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 -2.1774 3.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 0.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 33 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 30 1 0 0 0 0 15 31 2 0 0 0 0 15 34 1 0 0 0 0 17 14 1 1 0 0 0 17 29 1 0 0 0 0 18 33 1 0 0 0 0 19 16 1 1 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 1 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003989
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.19
ALogP	-0.8353
MLogP	3.22
XLogP	5.161
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	67.87
RO5 Violation	1