NPASS drugs

Drug Information

Drug ID:	NPD1263
Drug Name:	Cefdinir
Molecular Formula:	C14H13N5O5S2
Canonical SMILES:	OC(=N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C)/C(=NO)/c1csc(=N)[nH]1
Standard InCHI:	"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1"
Standard InCHIKey:	RTXOFQZKPXMALH-GHXIOONMSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1263

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	107217
0.1-0.2	104230
0.2-0.3	266
0.3-0.4	16
0.4-0.5	6
0.5-0.6	4
0.6-0.7	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.625	NPC478434
Remote Similarity	0.5361	NPC486882
Remote Similarity	0.5319	NPC485036
Remote Similarity	0.5057	NPC483027
Remote Similarity	0.5056	NPC487962

Drug Structure

NPD1263 OpenBabel08211700192D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -3.4797 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 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 -1.8660 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 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 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 0.0000 N 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 3.3461 -1.8966 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 1.9319 -0.4824 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 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 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 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 1 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 17 2 3 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 19 1 0 0 0 0 12 25 1 1 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 18 24 1 0 0 0 0 20 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000436
DrugBank	DB00535
ChEMBL	CHEMBL927
IUPHAR/BPS
PharmaGKB	PA164768739
KEGG Drug	D00917
PubChem CID	6915944
ChEBI	3485
CAS Number	91832-40-5

Drug Properties

Molecular Weight	395.04
ALogP	0.0645
MLogP	1.68
XLogP	1.421
HDA	8
HBD	5
Rotatable Bonds	8
TPSA	209.27
RO5 Violation	0