NPASS drugs

Drug Information

Drug ID:	NPD1815
Drug Name:	SPM-5185
Molecular Formula:	C15H25N3O8S
Canonical SMILES:	CCOC(=O)[C@@H](N=C(C(CON(=O)=O)(C)C)O)CSC(=O)[C@@H](N=C(O)C)C
Standard InCHI:	InChI=1S/C15H25N3O8S/c1-6-25-12(20)11(7-27-13(21)9(2)16-10(3)19)17-14(22)15(4,5)8-26-18(23)24/h9,11H,6-8H2,1-5H3,(H,16,19)(H,17,22)/t9-,11-/m0/s1
Standard InCHIKey:	XLGFOBWVAJBGCI-ONGXEEELSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1815

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	95
0.1-0.2	16074
0.2-0.3	12661
0.3-0.4	1662
0.4-0.5	283
0.5-0.6	101
0.6-0.7	14
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	0.6857	NPC321419
Remote Similarity	0.6406	NPC306238
Remote Similarity	0.6406	NPC248970
Remote Similarity	0.625	NPC473599
Remote Similarity	0.6154	NPC474298
Remote Similarity	0.6154	NPC314273
Remote Similarity	0.6154	NPC474299
Remote Similarity	0.6154	NPC475808
Remote Similarity	0.6154	NPC473985
Remote Similarity	0.6154	NPC28348
Remote Similarity	0.6154	NPC193280
Remote Similarity	0.6076	NPC478256
Remote Similarity	0.6029	NPC319175
Remote Similarity	0.6026	NPC319046
Remote Similarity	0.5934	NPC193386
Remote Similarity	0.5926	NPC141325
Remote Similarity	0.5875	NPC476291
Remote Similarity	0.5875	NPC476285
Remote Similarity	0.5867	NPC477644
Remote Similarity	0.5857	NPC329495
Remote Similarity	0.5854	NPC43219
Remote Similarity	0.5854	NPC138435
Remote Similarity	0.5844	NPC174304
Remote Similarity	0.5844	NPC325597
Remote Similarity	0.5821	NPC204364
Remote Similarity	0.5797	NPC114990
Remote Similarity	0.5783	NPC86064
Remote Similarity	0.5775	NPC316889
Remote Similarity	0.5775	NPC321118
Remote Similarity	0.575	NPC126779
Remote Similarity	0.5732	NPC315897
Remote Similarity	0.5714	NPC145658
Remote Similarity	0.5714	NPC289691
Remote Similarity	0.5714	NPC476130
Remote Similarity	0.5714	NPC476324
Remote Similarity	0.5672	NPC297220
Remote Similarity	0.5663	NPC476248
Remote Similarity	0.5652	NPC170739
Remote Similarity	0.5652	NPC152451
Remote Similarity	0.5652	NPC193989

Drug Structure

NPD1815 OpenBabel08211701082D 29 28 0 0 1 0 0 0 0 0999 V2000 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -8.6603 -3.0000 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 6 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 25 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 2 1 6 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 16 2 3 0 0 0 10 19 1 0 0 0 0 11 7 1 6 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 12 25 1 0 0 0 0 13 21 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 3 0 0 0 14 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003761
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	407.14
ALogP	1.2357
MLogP	1.79
XLogP	0.99
HDA	7
HBD	2
Rotatable Bonds	20
TPSA	188.9
RO5 Violation	1