NPASS drugs

Drug Information

Drug ID:	NPD5953
Drug Name:	L-648051
Molecular Formula:	C24H28O8S
Canonical SMILES:	CCCc1c(OCCCS(=O)(=O)c2ccc(cc2)C(=O)CCC(=O)O)ccc(c1O)C(=O)C
Standard InCHI:	InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
Standard InCHIKey:	ZAKKEARLDPTRLX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5953

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	293
0.1-0.2	1432
0.2-0.3	3181
0.3-0.4	7587
0.4-0.5	5789
0.5-0.6	3453
0.6-0.7	4863
0.7-0.8	3945
0.8-0.85	347
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	0.8282	NPC234629
Intermediate Similarity	0.8282	NPC469953
Intermediate Similarity	0.8282	NPC311741
Intermediate Similarity	0.825	NPC124269
Intermediate Similarity	0.8242	NPC39195
Intermediate Similarity	0.8242	NPC266572
Intermediate Similarity	0.8232	NPC154217
Intermediate Similarity	0.8232	NPC470322
Intermediate Similarity	0.8221	NPC175504
Intermediate Similarity	0.8221	NPC91560

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Drug Structure

NPD5953 OpenBabel08211708292D 35 36 0 0 0 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 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 0.8660 -1.5000 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 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 -6.0000 -1.7321 0.0000 C 0 0 0 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 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 17 21 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 22 32 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007485
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.15
ALogP	-2.1666
MLogP	3.11
XLogP	3.467
HDA	6
HBD	2
Rotatable Bonds	17
TPSA	143.42
RO5 Violation	1