NPASS drugs

Drug Information

Drug ID:	NPD1646
Drug Name:	Ticarcillin
Molecular Formula:	C15H16N2O6S2
Canonical SMILES:	OC(=O)[C@H](c1cscc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O
Standard InCHI:	InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1
Standard InCHIKey:	OHKOGUYZJXTSFX-KZFFXBSXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1646

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	109
0.1-0.2	1411
0.2-0.3	10722
0.3-0.4	16678
0.4-0.5	1647
0.5-0.6	302
0.6-0.7	20
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	0.72	NPC468984
Remote Similarity	0.6667	NPC89489
Remote Similarity	0.65	NPC13470
Remote Similarity	0.6456	NPC322878
Remote Similarity	0.6424	NPC300315
Remote Similarity	0.6264	NPC318930
Remote Similarity	0.6264	NPC317362
Remote Similarity	0.6196	NPC283783
Remote Similarity	0.6171	NPC326407
Remote Similarity	0.6171	NPC317725
Remote Similarity	0.6074	NPC83790
Remote Similarity	0.6074	NPC145113
Remote Similarity	0.6074	NPC128237
Remote Similarity	0.6065	NPC130309
Remote Similarity	0.6049	NPC313867
Remote Similarity	0.6049	NPC316008
Remote Similarity	0.604	NPC200964
Remote Similarity	0.6037	NPC105717
Remote Similarity	0.6033	NPC122427
Remote Similarity	0.6026	NPC6975
Remote Similarity	0.6012	NPC314358
Remote Similarity	0.5989	NPC96016
Remote Similarity	0.5989	NPC239660
Remote Similarity	0.5989	NPC106235
Remote Similarity	0.5988	NPC314388
Remote Similarity	0.5988	NPC315283
Remote Similarity	0.5986	NPC239357
Remote Similarity	0.5968	NPC165538
Remote Similarity	0.5967	NPC161143
Remote Similarity	0.5951	NPC471680
Remote Similarity	0.5946	NPC329961
Remote Similarity	0.5944	NPC190955
Remote Similarity	0.5943	NPC315388
Remote Similarity	0.5938	NPC92784
Remote Similarity	0.5938	NPC98424
Remote Similarity	0.5938	NPC178662
Remote Similarity	0.5938	NPC476133
Remote Similarity	0.5938	NPC470884
Remote Similarity	0.5907	NPC143325
Remote Similarity	0.5897	NPC200589
Remote Similarity	0.5894	NPC202521
Remote Similarity	0.5893	NPC286551
Remote Similarity	0.589	NPC476978
Remote Similarity	0.5886	NPC287401
Remote Similarity	0.5879	NPC225648
Remote Similarity	0.5879	NPC329761
Remote Similarity	0.5878	NPC285926
Remote Similarity	0.5878	NPC315276
Remote Similarity	0.5878	NPC14672
Remote Similarity	0.5875	NPC471265
Remote Similarity	0.5875	NPC471264
Remote Similarity	0.5864	NPC269398
Remote Similarity	0.5864	NPC263493
Remote Similarity	0.5854	NPC315266
Remote Similarity	0.5843	NPC240848
Remote Similarity	0.5839	NPC470545
Remote Similarity	0.5833	NPC473322
Remote Similarity	0.5833	NPC162104
Remote Similarity	0.5828	NPC476990
Remote Similarity	0.5828	NPC302169
Remote Similarity	0.5828	NPC161069
Remote Similarity	0.5818	NPC262077
Remote Similarity	0.5802	NPC476259
Remote Similarity	0.58	NPC470546
Remote Similarity	0.5776	NPC127741
Remote Similarity	0.5772	NPC470544
Remote Similarity	0.5769	NPC319766
Remote Similarity	0.5758	NPC5620
Remote Similarity	0.5758	NPC209509
Remote Similarity	0.5752	NPC252878
Remote Similarity	0.5732	NPC77905
Remote Similarity	0.5732	NPC176226
Remote Similarity	0.5714	NPC46427
Remote Similarity	0.5706	NPC46098
Remote Similarity	0.5706	NPC268841
Remote Similarity	0.5706	NPC307357
Remote Similarity	0.5697	NPC52748
Remote Similarity	0.5689	NPC311658
Remote Similarity	0.5689	NPC138775
Remote Similarity	0.5686	NPC71684
Remote Similarity	0.5679	NPC68865
Remote Similarity	0.5678	NPC475350
Remote Similarity	0.5678	NPC14877
Remote Similarity	0.5678	NPC145178
Remote Similarity	0.5668	NPC4910
Remote Similarity	0.566	NPC255447
Remote Similarity	0.5652	NPC248283
Remote Similarity	0.5641	NPC101719
Remote Similarity	0.5621	NPC2501
Remote Similarity	0.5621	NPC129666
Remote Similarity	0.5614	NPC262166
Remote Similarity	0.5613	NPC474082
Remote Similarity	0.5613	NPC175726
Remote Similarity	0.561	NPC163392
Remote Similarity	0.561	NPC239762

Drug Structure

NPD1646 OpenBabel08211701082D 28 30 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 2.7506 -3.8985 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 1.1877 -3.4797 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 2 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 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 3.3461 -1.8966 0.0000 C 0 0 0 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 -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 4.0532 -2.6037 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 -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 1.2401 -4.4783 0.0000 S 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 2.8978 -0.2235 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 -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 2 0 0 0 0 3 6 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 6 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 1 0 0 0 9 14 1 6 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 3 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 12 25 1 1 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 18 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000458
DrugBank	DB01607
ChEMBL	CHEMBL1449
IUPHAR/BPS
PharmaGKB	PA451684
KEGG Drug
PubChem CID	36921
ChEBI	9587
CAS Number	34787-01-4

Drug Properties

Molecular Weight	384.04
ALogP	0.2526
MLogP	2.01
XLogP	0.304
HDA	8
HBD	3
Rotatable Bonds	10
TPSA	181.04
RO5 Violation	0