NPASS drugs

Drug Information

Drug ID:	NPD4708
Drug Name:	elastase inhibitors, NAEJA
Molecular Formula:	C21H29N3O7S
Canonical SMILES:	CO[C@H]1C(=O)N2[C@@H]1S(=O)(=O)C1(C(=C2C(=O)N2CCN(CC2)CC(=O)[O-])C)CC21CCCC2
Standard InCHI:	InChI=1S/C21H29N3O7S/c1-13-15(17(27)23-9-7-22(8-10-23)11-14(25)26)24-18(28)16(31-2)19(24)32(29,30)21(13)12-20(21)5-3-4-6-20/h16,19H,3-12H2,1-2H3,(H,25,26)/p-1/t16-,19+,21?/m0/s1
Standard InCHIKey:	VQGWYMIVZNUBRM-FZWXSHBKSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4708

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	62
0.1-0.2	1162
0.2-0.3	17540
0.3-0.4	11440
0.4-0.5	663
0.5-0.6	23
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 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	0.5865	NPC59249
Remote Similarity	0.5703	NPC474985
Remote Similarity	0.5639	NPC476919

Drug Structure

NPD4708 OpenBabel08211705272D 32 36 0 0 1 0 0 0 0 0999 V2000 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 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 -3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 6 0 0 0 17 23 1 0 0 0 0 17 27 2 0 0 0 0 18 24 1 0 0 0 0 18 28 2 0 0 0 0 19 24 1 1 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 29 32 2 0 0 0 0 30 32 2 0 0 0 0 M CHG 1 26 -1 M END $$$$

External Identifiers

TTD	DIB004997
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	466.16
ALogP	-3.1486
MLogP	2.56
XLogP	-1.717
HDA	10
HBD	0
Rotatable Bonds	8
TPSA	135.74
RO5 Violation	0