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 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	89432
0.1-0.2	119344
0.2-0.3	2935
0.3-0.4	15
0.4-0.5	6
0.5-0.6	6
0.6-0.7	0
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	0.7377	NPC487966
Remote Similarity	0.5781	NPC485035
Remote Similarity	0.5781	NPC469134
Remote Similarity	0.5352	NPC487967
Remote Similarity	0.5303	NPC330588
Remote Similarity	0.5286	NPC611688
Remote Similarity	0.5132	NPC483358

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	0
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