NPASS drugs

Drug Information

Drug ID:	NPD3178
Drug Name:	MKC-121
Molecular Formula:	C18H31NO2
Canonical SMILES:	CCCCCCCCCCCCCc1c[nH]c(c1)C(=O)O
Standard InCHI:	InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(18(20)21)19-15-16/h14-15,19H,2-13H2,1H3,(H,20,21)
Standard InCHIKey:	SAPABLLMPUULDD-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3178

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	218
0.1-0.2	1789
0.2-0.3	8684
0.3-0.4	13064
0.4-0.5	4093
0.5-0.6	1445
0.6-0.7	1270
0.7-0.8	304
0.8-0.85	20
0.85-0.9	3
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
High Similarity	0.8765	NPC33229
High Similarity	0.8683	NPC41717
High Similarity	0.8529	NPC302647
Intermediate Similarity	0.8483	NPC83111
Intermediate Similarity	0.8371	NPC278434
Intermediate Similarity	0.8316	NPC82370
Intermediate Similarity	0.8222	NPC209917
Intermediate Similarity	0.8202	NPC207851
Intermediate Similarity	0.8182	NPC248041
Intermediate Similarity	0.8182	NPC126709

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Drug Structure

NPD3178 OpenBabel08211702562D 23 23 0 0 0 0 0 0 0 0999 V2000 -10.4006 -4.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9938 -5.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9993 -5.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 -5.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4170 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8292 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 -4.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -3.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -3.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 C 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 2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.6389 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 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.24
ALogP	-3.7145
MLogP	3.11
XLogP	7.387
HDA	3
HBD	2
Rotatable Bonds	15
TPSA	53.09
RO5 Violation	2