NPASS drugs

Drug Information

Drug ID:	NPD2225
Drug Name:
Molecular Formula:	C16H25N3OS
Canonical SMILES:	CCCCCCSc1nccnc1O[C@H]1CN2CC1CC2
Standard InCHI:	InChI=1S/C16H25N3OS/c1-2-3-4-5-10-21-16-15(17-7-8-18-16)20-14-12-19-9-6-13(14)11-19/h7-8,13-14H,2-6,9-12H2,1H3/t13?,14-/m0/s1
Standard InCHIKey:	CBUABSHDAKLYKZ-KZUDCZAMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2225

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	138
0.1-0.2	22135
0.2-0.3	6041
0.3-0.4	2351
0.4-0.5	193
0.5-0.6	32
0.6-0.7	0
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5811	NPC89592
Remote Similarity	0.5755	NPC149621
Remote Similarity	0.5705	NPC275393
Remote Similarity	0.5685	NPC137705
Remote Similarity	0.5656	NPC261708
Remote Similarity	0.5646	NPC51692
Remote Similarity	0.5643	NPC215597
Remote Similarity	0.5629	NPC237219

Drug Structure

NPD2225 OpenBabel08211701392D 21 23 0 0 1 0 0 0 0 0999 V2000 -4.6142 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 3.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.5562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2488 1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8445 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9502 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 2.4512 2.7253 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6889 1.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 0.0000 0.0000 S 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 10 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 6 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001510
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45260374
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.17
ALogP	-1.2491
MLogP	2.67
XLogP	3.295
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	63.55
RO5 Violation	0