NPASS drugs

Drug Information

Drug ID:	NPD5290
Drug Name:	tipredane
Molecular Formula:	C22H31FO2S2
Canonical SMILES:	CCS[C@]1(SC)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
Standard InCHIKey:	DXEXNWDGDYUITL-FXSSSKFRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5290

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	117
0.1-0.2	896
0.2-0.3	4195
0.3-0.4	12807
0.4-0.5	5951
0.5-0.6	4715
0.6-0.7	2034
0.7-0.8	175
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	0.7849	NPC6434
Intermediate Similarity	0.7789	NPC33913
Intermediate Similarity	0.7708	NPC22133
Intermediate Similarity	0.7604	NPC472265
Intermediate Similarity	0.76	NPC272746
Intermediate Similarity	0.7526	NPC470574
Intermediate Similarity	0.7475	NPC328539
Intermediate Similarity	0.74	NPC119416
Intermediate Similarity	0.74	NPC472240
Intermediate Similarity	0.74	NPC262858

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Drug Structure

NPD5290 OpenBabel08211706322D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.3202 2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 -2.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -1.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6334 -1.8844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4494 -0.4707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2663 -1.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8166 -0.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4497 -1.4128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1274 -0.4436 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -3.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 0.4706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 24 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 6 0 0 0 17 22 1 1 0 0 0 18 22 1 6 0 0 0 18 25 1 0 0 0 0 19 22 1 1 0 0 0 20 21 1 1 0 0 0 21 26 1 6 0 0 0 21 27 1 0 0 0 0 22 23 1 1 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014262
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.17
ALogP	2.1551
MLogP	3.33
XLogP	4.639
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	87.9
RO5 Violation	0