NPASS drugs

Drug Information

Drug ID:	NPD1645
Drug Name:	Ticarcillin Monosodium
Molecular Formula:	C15H16N2O6S2.Na
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-].[Na+]
Standard InCHI:	InChI=1S/C15H16N2O6S2.Na/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);/q;+1/p-1/t7-,8-,9+,12-;/m1./s1
Standard InCHIKey:	PBVBBUWVRCCZHI-GHRKWLBTSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1645

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	110
0.1-0.2	1603
0.2-0.3	11831
0.3-0.4	15520
0.4-0.5	1526
0.5-0.6	286
0.6-0.7	13
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	0.7133	NPC468984
Remote Similarity	0.6601	NPC89489
Remote Similarity	0.6438	NPC13470
Remote Similarity	0.6392	NPC322878
Remote Similarity	0.6358	NPC300315
Remote Similarity	0.6207	NPC317362
Remote Similarity	0.6207	NPC318930
Remote Similarity	0.6135	NPC283783
Remote Similarity	0.6114	NPC326407
Remote Similarity	0.6114	NPC317725
Remote Similarity	0.6012	NPC145113
Remote Similarity	0.6012	NPC128237
Remote Similarity	0.6012	NPC83790
Remote Similarity	0.6	NPC130309
Remote Similarity	0.5988	NPC316008
Remote Similarity	0.5988	NPC313867
Remote Similarity	0.5978	NPC122427
Remote Similarity	0.5976	NPC105717
Remote Similarity	0.5973	NPC200964
Remote Similarity	0.596	NPC6975
Remote Similarity	0.5951	NPC314358
Remote Similarity	0.5936	NPC106235
Remote Similarity	0.5936	NPC239660
Remote Similarity	0.5934	NPC96016
Remote Similarity	0.5926	NPC314388
Remote Similarity	0.5926	NPC315283
Remote Similarity	0.5918	NPC239357
Remote Similarity	0.5914	NPC165538
Remote Similarity	0.5912	NPC161143
Remote Similarity	0.5892	NPC329961
Remote Similarity	0.589	NPC471680
Remote Similarity	0.5886	NPC315388
Remote Similarity	0.5875	NPC98424
Remote Similarity	0.5875	NPC470884
Remote Similarity	0.5875	NPC178662
Remote Similarity	0.5875	NPC476133
Remote Similarity	0.5875	NPC92784
Remote Similarity	0.5874	NPC190955
Remote Similarity	0.5855	NPC143325
Remote Similarity	0.5833	NPC200589
Remote Similarity	0.5833	NPC286551
Remote Similarity	0.5828	NPC476978
Remote Similarity	0.5828	NPC202521
Remote Similarity	0.5823	NPC287401
Remote Similarity	0.5818	NPC225648
Remote Similarity	0.5818	NPC329761
Remote Similarity	0.5813	NPC471265
Remote Similarity	0.5813	NPC471264
Remote Similarity	0.5811	NPC315276
Remote Similarity	0.5811	NPC285926
Remote Similarity	0.5811	NPC14672
Remote Similarity	0.5802	NPC263493
Remote Similarity	0.5802	NPC269398
Remote Similarity	0.5793	NPC315266
Remote Similarity	0.5783	NPC240848
Remote Similarity	0.5774	NPC162104
Remote Similarity	0.5772	NPC470545
Remote Similarity	0.5769	NPC473322
Remote Similarity	0.5767	NPC161069
Remote Similarity	0.5762	NPC476990
Remote Similarity	0.5762	NPC302169
Remote Similarity	0.5758	NPC262077
Remote Similarity	0.5741	NPC476259
Remote Similarity	0.5733	NPC470546
Remote Similarity	0.5714	NPC127741
Remote Similarity	0.5705	NPC470544
Remote Similarity	0.5705	NPC319766
Remote Similarity	0.5697	NPC5620
Remote Similarity	0.5697	NPC209509
Remote Similarity	0.5686	NPC252878
Remote Similarity	0.5671	NPC77905
Remote Similarity	0.5671	NPC176226
Remote Similarity	0.5649	NPC46427
Remote Similarity	0.5644	NPC307357
Remote Similarity	0.5644	NPC46098
Remote Similarity	0.5644	NPC268841
Remote Similarity	0.5636	NPC52748
Remote Similarity	0.5629	NPC311658
Remote Similarity	0.5629	NPC138775
Remote Similarity	0.5628	NPC145178
Remote Similarity	0.5628	NPC475350
Remote Similarity	0.5628	NPC14877
Remote Similarity	0.5621	NPC71684
Remote Similarity	0.5617	NPC68865
Remote Similarity	0.5615	NPC4910

Drug Structure

NPD1645 OpenBabel08211701082D 28 29 0 0 1 0 0 0 0 0999 V2000 0.5000 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -6.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 -7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -5.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -4.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9538 -2.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5779 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2509 -4.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -2.9856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6120 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 -5.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -3.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -6.9815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -2.5613 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 8.4757 -3.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -0.7079 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 21 27 1 0 0 0 0 23 28 1 0 0 0 0 M CHG 2 18 -1 26 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	383.04
ALogP	-0.4252
MLogP	2.01
XLogP	0.304
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	183.87
RO5 Violation	0