NPASS drugs

Drug Information

Drug ID:	NPD1784
Drug Name:	Cyclacillin
Molecular Formula:	C15H23N3O4S
Canonical SMILES:	OC(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)C1(N)CCCCC1
Standard InCHI:	InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1
Standard InCHIKey:	HGBLNBBNRORJKI-WCABBAIRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1784

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	48
0.1-0.2	8972
0.2-0.3	17529
0.3-0.4	3397
0.4-0.5	748
0.5-0.6	170
0.6-0.7	25
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8632	NPC117829
Remote Similarity	0.681	NPC288109
Remote Similarity	0.6792	NPC144780
Remote Similarity	0.6541	NPC468984
Remote Similarity	0.6526	NPC327272
Remote Similarity	0.64	NPC53858
Remote Similarity	0.64	NPC84128
Remote Similarity	0.6325	NPC59249
Remote Similarity	0.625	NPC256312
Remote Similarity	0.625	NPC161774
Remote Similarity	0.625	NPC266888
Remote Similarity	0.625	NPC209156
Remote Similarity	0.6216	NPC220234
Remote Similarity	0.6211	NPC196007
Remote Similarity	0.6211	NPC76297
Remote Similarity	0.6211	NPC214532
Remote Similarity	0.617	NPC322274
Remote Similarity	0.6117	NPC472351
Remote Similarity	0.6111	NPC173763
Remote Similarity	0.6111	NPC471098
Remote Similarity	0.6111	NPC62263
Remote Similarity	0.6053	NPC5864
Remote Similarity	0.6053	NPC301148
Remote Similarity	0.6053	NPC124554
Remote Similarity	0.6038	NPC473495
Remote Similarity	0.6019	NPC474576
Remote Similarity	0.5981	NPC193386
Remote Similarity	0.5979	NPC315897
Remote Similarity	0.5962	NPC199072
Remote Similarity	0.5948	NPC124549
Remote Similarity	0.5941	NPC312315
Remote Similarity	0.5935	NPC28542
Remote Similarity	0.5926	NPC474593
Remote Similarity	0.5926	NPC475801
Remote Similarity	0.5918	NPC320221
Remote Similarity	0.59	NPC59867
Remote Similarity	0.5882	NPC476117
Remote Similarity	0.5882	NPC476243
Remote Similarity	0.5882	NPC476137
Remote Similarity	0.5882	NPC476156
Remote Similarity	0.5862	NPC198344
Remote Similarity	0.5851	NPC128005
Remote Similarity	0.5851	NPC84182
Remote Similarity	0.5851	NPC287693
Remote Similarity	0.5833	NPC275715
Remote Similarity	0.5825	NPC23984
Remote Similarity	0.5825	NPC476302
Remote Similarity	0.5825	NPC470783
Remote Similarity	0.5804	NPC13470
Remote Similarity	0.5798	NPC171734
Remote Similarity	0.5798	NPC67009
Remote Similarity	0.5784	NPC31756
Remote Similarity	0.5763	NPC241394
Remote Similarity	0.5752	NPC47076
Remote Similarity	0.5752	NPC134504
Remote Similarity	0.5752	NPC473597
Remote Similarity	0.5736	NPC211848
Remote Similarity	0.5727	NPC477538
Remote Similarity	0.5726	NPC473819
Remote Similarity	0.5714	NPC235078
Remote Similarity	0.5688	NPC322966
Remote Similarity	0.5678	NPC128303
Remote Similarity	0.5673	NPC475542
Remote Similarity	0.5652	NPC321419
Remote Similarity	0.5638	NPC57420
Remote Similarity	0.5606	NPC220396

Drug Structure

NPD1784 OpenBabel08211701082D 27 29 0 0 1 0 0 0 0 0999 V2000 1.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3090 1.9511 0.0000 C 0 0 1 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 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 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 -1.4680 3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.9511 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 6 0 0 0 9 12 1 1 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 18 1 0 0 0 0 11 23 1 6 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 3 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001159
DrugBank	DB01000
ChEMBL	CHEMBL1200356
IUPHAR/BPS	4817
PharmaGKB	PA164743456
KEGG Drug	D01334
PubChem CID	19003
ChEBI	31444
CAS Number	3485-14-1

Drug Properties

Molecular Weight	341.14
ALogP	-1.3411
MLogP	2.23
XLogP	-1.975
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	141.52
RO5 Violation	0