NPASS drugs

Drug Information

Drug ID:	NPD2818
Drug Name:	SKF-105809
Molecular Formula:	C18H17N3OS
Canonical SMILES:	CS(=O)c1ccc(cc1)c1nc2n(c1c1ccncc1)CCC2
Standard InCHI:	InChI=1S/C18H17N3OS/c1-23(22)15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3
Standard InCHIKey:	KSEJZTWORQXILM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2818

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	924
0.1-0.2	11223
0.2-0.3	13199
0.3-0.4	2539
0.4-0.5	1486
0.5-0.6	1124
0.6-0.7	369
0.7-0.8	24
0.8-0.85	1
0.85-0.9	1
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	0.8907	NPC469308
Intermediate Similarity	0.8305	NPC317054
Intermediate Similarity	0.7541	NPC91895
Intermediate Similarity	0.7459	NPC470203
Intermediate Similarity	0.7403	NPC470204
Intermediate Similarity	0.7386	NPC470111
Intermediate Similarity	0.7278	NPC476219
Intermediate Similarity	0.7278	NPC476297
Intermediate Similarity	0.724	NPC39092
Intermediate Similarity	0.7228	NPC478182

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Drug Structure

NPD2818 OpenBabel08211702552D 23 26 0 0 0 0 0 0 0 0999 V2000 -5.7938 1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -2.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.6966 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 -4.9550 3.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 2.2881 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000582
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	323.11
ALogP	-0.9701
MLogP	2.89
XLogP	2.385
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	66.99
RO5 Violation	0