NPASS drugs

Drug Information

Drug ID:	NPD194
Drug Name:
Molecular Formula:	C10H12FN5O3
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1F)n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	"InChI=1S/C10H12FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6+/m0/s1"
Standard InCHIKey:	RTJUXLYUUDBAJN-KVQBGUIXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD194

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	162337
0.1-0.2	48952
0.2-0.3	407
0.3-0.4	19
0.4-0.5	14
0.5-0.6	8
0.6-0.7	2
0.7-0.8	1
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
Intermediate Similarity	0.7049	NPC262926
Remote Similarity	0.6349	NPC61198
Remote Similarity	0.6349	NPC105915
Remote Similarity	0.5714	NPC11920
Remote Similarity	0.5694	NPC186619
Remote Similarity	0.5556	NPC11271
Remote Similarity	0.5556	NPC327579
Remote Similarity	0.5325	NPC318590
Remote Similarity	0.5135	NPC211820
Remote Similarity	0.5125	NPC317746
Remote Similarity	0.5077	NPC35410

Drug Structure

NPD194 OpenBabel08201723122D 23 25 0 0 1 0 0 0 0 0999 V2000 3.8601 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -2.0371 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 4.8546 -0.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0625 -1.6303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4533 -1.4612 0.0000 C 0 0 2 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 5.5237 0.0909 0.0000 F 0 0 0 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 6.7851 -1.4493 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 4.1965 -2.1303 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 7.6986 -1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 13 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 6 0 0 0 5 2 1 1 0 0 0 5 19 1 0 0 0 0 6 1 1 1 0 0 0 6 16 1 0 0 0 0 6 19 1 0 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 18 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 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 M END $$$$

External Identifiers

TTD	DCL001214
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72183
ChEBI
CAS Number

Drug Properties

Molecular Weight	269.09
ALogP	-1.0525
MLogP	1.57
XLogP	-0.297
HDA	8
HBD	4
Rotatable Bonds	5
TPSA	115.75
RO5 Violation	0