NPASS drugs

Drug Information

Drug ID:	NPD4509
Drug Name:	ICI-170809
Molecular Formula:	C21H24N2S
Canonical SMILES:	CN(C(CSc1nc2ccccc2cc1c1ccccc1)(C)C)C
Standard InCHI:	InChI=1S/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3
Standard InCHIKey:	ARPRLCXPAGXBRL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4509

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	686
0.1-0.2	7606
0.2-0.3	13855
0.3-0.4	4976
0.4-0.5	1876
0.5-0.6	1308
0.6-0.7	468
0.7-0.8	106
0.8-0.85	9
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	0.8406	NPC476140
Intermediate Similarity	0.8222	NPC54102
Intermediate Similarity	0.8222	NPC162689
Intermediate Similarity	0.8207	NPC251722
Intermediate Similarity	0.8207	NPC314102
Intermediate Similarity	0.8148	NPC81561
Intermediate Similarity	0.8129	NPC122718
Intermediate Similarity	0.8092	NPC148592
Intermediate Similarity	0.8074	NPC148140
Intermediate Similarity	0.7871	NPC161108

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Drug Structure

NPD4509 OpenBabel08211705262D 24 26 0 0 0 0 0 0 0 0999 V2000 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 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 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -2.5981 -0.5000 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 2.5981 -1.5000 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 -1.7321 0.0000 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 1.7321 1.0000 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 -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 -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 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009413
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.17
ALogP	1.4141
MLogP	3.44
XLogP	7.464
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	41.43
RO5 Violation	1