NPASS drugs

Drug Information

Drug ID:	NPD777
Drug Name:	Fropenem
Molecular Formula:	C12H15NO5S
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O
Standard InCHI:	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1
Standard InCHIKey:	HGGAKXAHAYOLDJ-FHZUQPTBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD777

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	53
0.1-0.2	1005
0.2-0.3	17691
0.3-0.4	10151
0.4-0.5	1837
0.5-0.6	140
0.6-0.7	12
0.7-0.8	0
0.8-0.85	1
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	0.8257	NPC59249
Remote Similarity	0.6579	NPC474985
Remote Similarity	0.6379	NPC188785
Remote Similarity	0.6371	NPC288109
Remote Similarity	0.6316	NPC144780
Remote Similarity	0.629	NPC474984
Remote Similarity	0.626	NPC474995
Remote Similarity	0.6186	NPC474244
Remote Similarity	0.6147	NPC264014
Remote Similarity	0.6066	NPC474099
Remote Similarity	0.6	NPC279833
Remote Similarity	0.6	NPC80439
Remote Similarity	0.6	NPC173690
Remote Similarity	0.5969	NPC470788
Remote Similarity	0.595	NPC64168
Remote Similarity	0.5868	NPC6271
Remote Similarity	0.5847	NPC52820
Remote Similarity	0.5833	NPC474873
Remote Similarity	0.582	NPC469604
Remote Similarity	0.5769	NPC17581
Remote Similarity	0.5769	NPC476155
Remote Similarity	0.5762	NPC475342
Remote Similarity	0.575	NPC26597
Remote Similarity	0.5738	NPC474827
Remote Similarity	0.5738	NPC199831
Remote Similarity	0.5738	NPC474828
Remote Similarity	0.5738	NPC68001
Remote Similarity	0.5714	NPC469603
Remote Similarity	0.5652	NPC41162
Remote Similarity	0.5649	NPC106791
Remote Similarity	0.5649	NPC201889
Remote Similarity	0.5649	NPC470300
Remote Similarity	0.5612	NPC120335
Remote Similarity	0.56	NPC271562

Drug Structure

NPD777 OpenBabel08201723412D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5388 -0.5000 0.0000 C 0 0 2 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 1.9511 0.3090 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 0.0000 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 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.6730 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 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 4.1266 0.3090 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 -1.1554 -3.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 18 1 0 0 0 0 5 1 1 6 0 0 0 5 14 1 0 0 0 0 6 9 1 6 0 0 0 6 18 1 0 0 0 0 7 5 1 1 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 6 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001477
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65894
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.07
ALogP	-1.9506
MLogP	2.01
XLogP	-0.222
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	112.37
RO5 Violation	0