NPASS drugs

Drug Information

Drug ID:	NPD1782
Drug Name:	Amdinocillin
Molecular Formula:	C15H23N3O3S
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/N=C/N1CCCCCC1
Standard InCHI:	InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1
Standard InCHIKey:	BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1782

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	84
0.1-0.2	18829
0.2-0.3	10138
0.3-0.4	1446
0.4-0.5	319
0.5-0.6	70
0.6-0.7	3
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 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
Intermediate Similarity	0.7629	NPC117829
Remote Similarity	0.6381	NPC144780
Remote Similarity	0.6064	NPC327272
Remote Similarity	0.6	NPC199072
Remote Similarity	0.5914	NPC196007
Remote Similarity	0.5914	NPC214532
Remote Similarity	0.5914	NPC76297
Remote Similarity	0.5882	NPC288109
Remote Similarity	0.587	NPC322274
Remote Similarity	0.5789	NPC266888
Remote Similarity	0.5789	NPC209156
Remote Similarity	0.5789	NPC256312
Remote Similarity	0.5789	NPC161774
Remote Similarity	0.5714	NPC287693
Remote Similarity	0.5678	NPC59249
Remote Similarity	0.5625	NPC320221
Remote Similarity	0.5619	NPC473495
Remote Similarity	0.5612	NPC59867
Remote Similarity	0.5607	NPC474576

Drug Structure

NPD1782 OpenBabel08211701082D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -3.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -3.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -3.0993 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 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9511 0.3090 0.0000 C 0 0 1 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 -2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 2.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 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 7 1 0 0 0 0 6 8 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 1 0 0 0 11 14 1 6 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 22 1 1 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001176
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	36273
ChEBI
CAS Number

Drug Properties

Molecular Weight	325.15
ALogP	-1.5462
MLogP	2.34
XLogP	1.435
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	98.51
RO5 Violation	0