NPASS drugs

Drug Information

Drug ID:	NPD545
Drug Name:
Molecular Formula:	C11H15N5O3
Canonical SMILES:	OC[C@@H]1C[C@@]1(CO)Cn1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	"InChI=1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)3-11(4-18)1-6(11)2-17/h5-6,17-18H,1-4H2,(H3,12,14,15,19)/t6-,11-/m0/s1"
Standard InCHIKey:	JLYSZBQNRJVPEP-KGFZYKRKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD545

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	182529
0.1-0.2	29133
0.2-0.3	42
0.3-0.4	26
0.4-0.5	8
0.5-0.6	2
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	0.5082	NPC35410
Remote Similarity	0.5082	NPC327579

Drug Structure

NPD545 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 3.0932 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 0.4409 0.0000 C 0 0 1 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 3.7624 -0.5102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 2.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -2.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 2.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 11 1 1 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 3 1 6 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008503
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	484557
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.12
ALogP	-1.9133
MLogP	1.79
XLogP	-1.093
HDA	8
HBD	5
Rotatable Bonds	7
TPSA	126.75
RO5 Violation	0