NPASS drugs

Drug Information

Drug ID:	NPD1376
Drug Name:	Sanfetrinem
Molecular Formula:	C14H19NO5
Canonical SMILES:	CO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1[C@H]2[C@H](C1=O)[C@H](O)C
Standard InCHI:	InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8+,9-,11-/m1/s1
Standard InCHIKey:	ICFDDEJRXZSWTA-KJFVXYAMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1376

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	75
0.1-0.2	457
0.2-0.3	2699
0.3-0.4	16205
0.4-0.5	9054
0.5-0.6	2289
0.6-0.7	109
0.7-0.8	2
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7458	NPC59249
Intermediate Similarity	0.7165	NPC321197
Remote Similarity	0.6983	NPC188785
Remote Similarity	0.6937	NPC47230
Remote Similarity	0.6937	NPC17143
Remote Similarity	0.687	NPC476344
Remote Similarity	0.6842	NPC150041
Remote Similarity	0.6833	NPC271562
Remote Similarity	0.6803	NPC469603
Remote Similarity	0.6774	NPC469597

Showing 1 to 10 of 200 entries

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Drug Structure

NPD1376 OpenBabel08211700192D 22 24 0 0 1 0 0 0 0 0999 V2000 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5334 0.3955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 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 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 6 0 0 0 6 16 1 0 0 0 0 7 4 1 1 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 6 0 0 0 9 6 1 6 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013979
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.13
ALogP	-2.4324
MLogP	2.34
XLogP	-0.257
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	87.07
RO5 Violation	0