NPASS drugs

Drug Information

Drug ID:	NPD9640
Drug Name:
Molecular Formula:	C9H15N3O5
Canonical SMILES:	C/C(=c1/[nH]c(c[nH]1)[C@H]([C@@H]([C@@H](CO)O)O)O)/N=O
Standard InCHI:	InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,10-11,13-16H,3H2,1H3/b9-4-/t6-,7-,8-/m1/s1
Standard InCHIKey:	CGJLPLVZAAEKTK-LQGQQNNSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9640

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	45
0.1-0.2	5779
0.2-0.3	20039
0.3-0.4	4410
0.4-0.5	465
0.5-0.6	151
0.6-0.7	1
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6374	NPC202075
Remote Similarity	0.596	NPC210456
Remote Similarity	0.596	NPC163352
Remote Similarity	0.5938	NPC242077
Remote Similarity	0.5859	NPC89051
Remote Similarity	0.5859	NPC43246
Remote Similarity	0.5854	NPC311668
Remote Similarity	0.5854	NPC65832
Remote Similarity	0.5854	NPC10262
Remote Similarity	0.5765	NPC8087
Remote Similarity	0.5765	NPC57846
Remote Similarity	0.5765	NPC30126
Remote Similarity	0.5765	NPC62507
Remote Similarity	0.5765	NPC474014
Remote Similarity	0.5747	NPC474928
Remote Similarity	0.573	NPC470663
Remote Similarity	0.5657	NPC112842
Remote Similarity	0.5657	NPC71339
Remote Similarity	0.5648	NPC315170
Remote Similarity	0.5619	NPC216278
Remote Similarity	0.5604	NPC473710
Remote Similarity	0.5604	NPC475694

Drug Structure

NPD9640 OpenBabel08211713452D 23 23 0 0 1 0 0 0 0 0999 V2000 -1.9680 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 1.9260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5032 0.9479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 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 -2.5032 0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 3.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 0.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 3.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -0.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 3 1 1 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 6 0 0 0 8 16 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001664
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46926352
ChEBI
CAS Number

Drug Properties

Molecular Weight	245.10
ALogP	-2.8751
MLogP	1.57
XLogP	0.33
HDA	6
HBD	6
Rotatable Bonds	10
TPSA	134.41
RO5 Violation	1