NPASS drugs

Drug Information

Drug ID:	NPD4961
Drug Name:	Ceftazidime Sodium
Molecular Formula:	C22H22N6O7S2.Na
Canonical SMILES:	O=C1[C@@H](N=C(/C(=NOC(C(=O)[O-])(C)C)/c2csc(=N)[nH]2)[O-])[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)O.[Na+]
Standard InCHI:	"InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1"
Standard InCHIKey:	JEEWDSDYUSEQML-ROMZVAKDSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4961

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	110641
0.1-0.2	100988
0.2-0.3	94
0.3-0.4	12
0.4-0.5	3
0.5-0.6	0
0.6-0.7	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7778	NPC485036
Remote Similarity	0.6333	NPC483027

Drug Structure

NPD4961 OpenBabel08211706322D 41 43 0 0 1 0 0 0 0 0999 V2000 12.2329 -4.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5258 -5.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 -6.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 -6.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0763 -5.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5258 -3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -8.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2670 -4.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2605 -9.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4468 -7.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0422 -5.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6280 -3.9824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4033 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8187 -2.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -2.9471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3010 -4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -7.9783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -3.0229 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.2482 -9.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 -7.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 27 2 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 26 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 1 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 25 2 3 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 17 30 2 0 0 0 0 18 28 1 0 0 0 0 18 36 1 1 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 35 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 35 1 0 0 0 0 32 41 1 0 0 0 0 M CHG 4 27 1 29 -1 34 -1 38 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	545.09
ALogP	-3.1144
MLogP	2.23
XLogP	1.613
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	245.11
RO5 Violation	0