NPASS drugs

Drug Information

Drug ID:	NPD547
Drug Name:
Molecular Formula:	C11H15N5O3
Canonical SMILES:	OC[C@@H]1[C@@H](CO)C[C@H]1n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	"InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1"
Standard InCHIKey:	GWFOVSGRNGAGDL-FSDSQADBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD547

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	191459
0.1-0.2	20207
0.2-0.3	39
0.3-0.4	22
0.4-0.5	11
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

NPD547 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1488 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -0.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 3.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 3.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -0.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 -0.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -2.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 2 1 6 0 0 0 5 6 1 0 0 0 0 6 3 1 1 0 0 0 6 7 1 0 0 0 0 7 1 1 6 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 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	DCL000308
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60786
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.12
ALogP	-1.9772
MLogP	1.79
XLogP	-1.028
HDA	8
HBD	5
Rotatable Bonds	6
TPSA	126.75
RO5 Violation	0