NPASS drugs

Drug Information

Drug ID:	NPD6422
Drug Name:	MDL-43291
Molecular Formula:	C25H42O4S
Canonical SMILES:	CCCCCCCCCCCCC/C=C1/CC[C@H]2[C@H]([C@@H]1SCC(=O)O)OC(=O)CC2
Standard InCHI:	InChI=1S/C25H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20-17-18-23(28)29-24(20)25(21)30-19-22(26)27/h14,20,24-25H,2-13,15-19H2,1H3,(H,26,27)/b21-14-/t20-,24-,25-/m1/s1
Standard InCHIKey:	GKTHCWOVKAXGOW-TZPJJPKUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6422

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	93
0.1-0.2	700
0.2-0.3	3781
0.3-0.4	11344
0.4-0.5	7445
0.5-0.6	6293
0.6-0.7	1232
0.7-0.8	2
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	0.7303	NPC103634
Intermediate Similarity	0.7021	NPC475753
Remote Similarity	0.6989	NPC9868
Remote Similarity	0.6979	NPC97577
Remote Similarity	0.6966	NPC107668
Remote Similarity	0.6947	NPC86005
Remote Similarity	0.6932	NPC475861
Remote Similarity	0.6923	NPC233377
Remote Similarity	0.6882	NPC1761
Remote Similarity	0.6882	NPC52609

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Drug Structure

NPD6422 OpenBabel08211709092D 31 32 0 0 1 0 0 0 0 0999 V2000 -9.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 0.0000 -2.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 15 1 1 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 6 0 0 0 25 30 1 1 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004780
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.28
ALogP	-2.3295
MLogP	3.66
XLogP	8.002
HDA	4
HBD	1
Rotatable Bonds	17
TPSA	88.9
RO5 Violation	2