NPASS drugs

Drug Information

Drug ID:	NPD337
Drug Name:	NMI-102
Molecular Formula:	C10H16N4O7S
Canonical SMILES:	O=NSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O
Standard InCHI:	"InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1"
Standard InCHIKey:	HYHSBSXUHZOYLX-WDSKDSINSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD337

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	180063
0.1-0.2	30733
0.2-0.3	792
0.3-0.4	110
0.4-0.5	31
0.5-0.6	4
0.6-0.7	4
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC319046
Intermediate Similarity	0.8043	NPC126779
Intermediate Similarity	0.8043	NPC168718
Remote Similarity	0.6481	NPC250563
Remote Similarity	0.6327	NPC38183
Remote Similarity	0.62	NPC174304
Remote Similarity	0.62	NPC325597
Remote Similarity	0.5778	NPC235493
Remote Similarity	0.5714	NPC108908
Remote Similarity	0.5273	NPC129497
Remote Similarity	0.5217	NPC256995

Drug Structure

NPD337 OpenBabel08201723122D 28 27 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 H 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 0.0000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 22 1 0 0 0 0 5 1 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 4 1 1 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 3 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 12 2 3 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016320
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.07
ALogP	-1.1622
MLogP	1.24
XLogP	-4.114
HDA	9
HBD	5
Rotatable Bonds	16
TPSA	220.53
RO5 Violation	1