NPASS drugs

Drug Information

Drug ID:	NPD3045
Drug Name:	Cefotiam
Molecular Formula:	C18H23N9O4S3
Canonical SMILES:	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1csc(=N)[nH]1)O)C
Standard InCHI:	InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
Standard InCHIKey:	QYQDKDWGWDOFFU-IUODEOHRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3045

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	123
0.1-0.2	15723
0.2-0.3	12631
0.3-0.4	2096
0.4-0.5	310
0.5-0.6	6
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 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
Remote Similarity	0.6165	NPC144780
Remote Similarity	0.589	NPC288109

Drug Structure

NPD3045 OpenBabel08211702562D 38 41 0 0 1 0 0 0 0 0999 V2000 6.0584 4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 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 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 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 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.7100 0.0000 N 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 6.2437 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 1.4945 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 -2.3801 -2.1554 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 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 3 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 6 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 27 1 0 0 0 0 15 32 1 6 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 28 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001177
DrugBank	DB00229
ChEMBL	CHEMBL1296
IUPHAR/BPS
PharmaGKB	PA164749298
KEGG Drug	D01819
PubChem CID	43708
ChEBI	355510
CAS Number	61622-34-2

Drug Properties

Molecular Weight	525.10
ALogP	0.4701
MLogP	1.68
XLogP	0.011
HDA	13
HBD	4
Rotatable Bonds	14
TPSA	248.82
RO5 Violation	1