NPASS drugs

Drug Information

Drug ID:	NPD1708
Drug Name:	Rizatriptan
Molecular Formula:	C15H19N5
Canonical SMILES:	CN(CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C
Standard InCHI:	"InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3"
Standard InCHIKey:	ULFRLSNUDGIQQP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1708

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	185579
0.1-0.2	24376
0.2-0.3	1719
0.3-0.4	56
0.4-0.5	7
0.5-0.6	3
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5088	NPC73767
Remote Similarity	0.5088	NPC599801
Remote Similarity	0.5085	NPC34844

Drug Structure

NPD1708 OpenBabel08211701082D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.6949 3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 3.1622 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 2.0032 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 -5.0029 -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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 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 -4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 2.9543 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 -4.7242 -2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000220
DrugBank	DB00953
ChEMBL	CHEMBL905
IUPHAR/BPS	51
PharmaGKB	PA451264
KEGG Drug	D00675
PubChem CID	5078
ChEBI	48273
CAS Number	144034-80-0

Drug Properties

Molecular Weight	269.16
ALogP	0.0894
MLogP	2.56
XLogP	1.349
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	49.74
RO5 Violation	0