NPASS drugs

Drug Information

Drug ID:	NPD1644
Drug Name:	Ticarcillin Disodium
Molecular Formula:	C15H16N2O6S2.2Na
Canonical SMILES:	[O-]C(=O)[C@H](c1cscc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[O-].[Na+].[Na+]
Standard InCHI:	"InChI=1S/C15H16N2O6S2.2Na/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;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1"
Standard InCHIKey:	ZBBCUBMBMZNEME-QBGWIPKPSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1644

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	97010
0.1-0.2	112408
0.2-0.3	2297
0.3-0.4	13
0.4-0.5	8
0.5-0.6	2
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	0.6818	NPC487966
Remote Similarity	0.5588	NPC485035
Remote Similarity	0.5588	NPC469134

Drug Structure

NPD1644 OpenBabel08211701082D 28 28 0 0 1 0 0 0 0 0999 V2000 3.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 -4.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 -3.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 -4.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -5.0603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5032 -3.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1942 -1.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1763 -4.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -2.9049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6245 -6.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -4.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -2.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -3.3872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7961 -4.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -6.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -6.2850 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0352 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -3.9202 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -1.9538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 -2.3313 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 9.4651 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.7079 -3.2921 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 1 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 6 0 0 0 9 14 1 1 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 6 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 23 28 1 0 0 0 0 M CHG 4 18 -1 21 -1 26 1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	382.03
ALogP	-1.103
MLogP	2.01
XLogP	-0.177
HDA	8
HBD	1
Rotatable Bonds	10
TPSA	186.7
RO5 Violation	0